N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine

C26H47N5O6P2 — CID 59350882

IUPACN-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine
SMILESCCCN(CCC)P(=O)(NCNP(=O)(OCC1=CC=C([N+](=O)[O-])C1)N(CCC)CCC)OCC1=CC=C(C)C1
InChIInChI=1S/C26H47N5O6P2/c1-6-14-29(15-7-2)38(34,36-20-24-11-10-23(5)18-24)27-22-28-39(35,30(16-8-3)17-9-4)37-21-25-12-13-26(19-25)31(32)33/h10-13H,6-9,14-22H2,1-5H3,(H,27,34)(H,28,35)
InChIKeyDBJVGDJHXIZBFE-UHFFFAOYSA-N
MW587.64 g/mol
LogP6.38
Rot. Bonds21

About N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine

N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine (PubChem CID 59350882) has the molecular formula C26H47N5O6P2 and a molecular weight of 587.64 g/mol. Its IUPAC name is N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine.

Molecular Properties

Compound NameN-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine
PubChem CID59350882
Molecular FormulaC26H47N5O6P2
Molecular Weight587.64 g/mol
Exact Mass587.30
IUPAC NameN-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine
SMILESCCCN(CCC)P(=O)(NCNP(=O)(OCC1=CC=C([N+](=O)[O-])C1)N(CCC)CCC)OCC1=CC=C(C)C1
InChIInChI=1S/C26H47N5O6P2/c1-6-14-29(15-7-2)38(34,36-20-24-11-10-23(5)18-24)27-22-28-39(35,30(16-8-3)17-9-4)37-21-25-12-13-26(19-25)31(32)33/h10-13H,6-9,14-22H2,1-5H3,(H,27,34)(H,28,35)
InChIKeyDBJVGDJHXIZBFE-UHFFFAOYSA-N
XLogP6.38
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine
CID 118311568
N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
CID 58463578
6-methoxy-N-methyl-3-nitro-N-propylpyridin-2-amine
CID 58903907
2-methoxy-5-methyl-3-nitro-4H-azepine
CID 145081748
1-nitro-5-propylidenecyclohexa-1,3-diene
CID 142637545
N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane
CID 123333736
4-hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene
CID 90916635
6-N-cyclopropyl-2-N-methyl-4-nitro-6-N-propylpyridine-2,6-diamine
CID 114071063
4-nitro-6-sulfonylcyclohexa-1,3-diene-1-diazonium
CID 22177507
N-dimethylphosphoryl-N-propylpropan-1-amine
CID 154336648
methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate
CID 70416373
N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine
CID 88888642

Frequently Asked Questions

What is the IUPAC name of N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine?
The IUPAC name of N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine (CID 59350882) is N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine.
What is the SMILES notation for N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine?
The canonical SMILES for N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine is CCCN(CCC)P(=O)(NCNP(=O)(OCC1=CC=C([N+](=O)[O-])C1)N(CCC)CCC)OCC1=CC=C(C)C1.
What is the InChIKey of N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine?
The InChIKey is DBJVGDJHXIZBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N5O6P2/c1-6-14-29(15-7-2)38(34,36-20-24-11-10-23(5)18-24)27-22-28-39(35,30(16-8-3)17-9-4)37-21-25-12-13-26(19-25)31(32)33/h10-13H,6-9,14-22H2,1-5H3,(H,27,34)(H,28,35).
What are the key properties of N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine?
N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine has a molecular weight of 587.64 g/mol, XLogP of 6.38, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine is sourced from PubChem (CID 59350882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).