N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide

C20H34N3O5P — CID 135126723

IUPACN-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(OC)N(C(C)C)C(C)C)c1
InChIInChI=1S/C20H34N3O5P/c1-8-9-20(24)21-13-17-10-11-19(23(25)26)18(12-17)16(6)28-29(27-7)22(14(2)3)15(4)5/h10-12,14-16H,8-9,13H2,1-7H3,(H,21,24)
InChIKeyJRWVLMPQCQYFDV-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.08
Rot. Bonds12

About N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide

N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide (PubChem CID 135126723) has the molecular formula C20H34N3O5P and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide
PubChem CID135126723
Molecular FormulaC20H34N3O5P
Molecular Weight427.48 g/mol
Exact Mass427.22
IUPAC NameN-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(OC)N(C(C)C)C(C)C)c1
InChIInChI=1S/C20H34N3O5P/c1-8-9-20(24)21-13-17-10-11-19(23(25)26)18(12-17)16(6)28-29(27-7)22(14(2)3)15(4)5/h10-12,14-16H,8-9,13H2,1-7H3,(H,21,24)
InChIKeyJRWVLMPQCQYFDV-UHFFFAOYSA-N
XLogP5.08
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide 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-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide
CID 166963191
methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate
CID 134393893
1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate
CID 135196641
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
CID 164565154
CID 164565154
1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate
CID 170414011
methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
CID 175492877
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide
CID 11680891
methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate
CID 167576311
1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate
CID 153300154
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide
CID 57037123

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide?
The IUPAC name of N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide (CID 135126723) is N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide.
What is the SMILES notation for N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide?
The canonical SMILES for N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide is CCCC(=O)NCc1ccc([N+](=O)[O-])c(C(C)OP(OC)N(C(C)C)C(C)C)c1.
What is the InChIKey of N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide?
The InChIKey is JRWVLMPQCQYFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N3O5P/c1-8-9-20(24)21-13-17-10-11-19(23(25)26)18(12-17)16(6)28-29(27-7)22(14(2)3)15(4)5/h10-12,14-16H,8-9,13H2,1-7H3,(H,21,24).
What are the key properties of N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide?
N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide has a molecular weight of 427.48 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide is sourced from PubChem (CID 135126723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).