3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide

C17H26Cl2N6O3 — CID 91368685

IUPAC3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide
SMILESNCCCOc1c(Cl)cc(CC(N=O)C(=O)NCCCCN=C(N)N)cc1Cl
InChIInChI=1S/C17H26Cl2N6O3/c18-12-8-11(9-13(19)15(12)28-7-3-4-20)10-14(25-27)16(26)23-5-1-2-6-24-17(21)22/h8-9,14H,1-7,10,20H2,(H,23,26)(H4,21,22,24)
InChIKeyQFFONNLJEXTHID-UHFFFAOYSA-N
MW433.34 g/mol
LogP1.57
Rot. Bonds13

About 3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide

3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide (PubChem CID 91368685) has the molecular formula C17H26Cl2N6O3 and a molecular weight of 433.34 g/mol. Its IUPAC name is 3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide.

Molecular Properties

Compound Name3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide
PubChem CID91368685
Molecular FormulaC17H26Cl2N6O3
Molecular Weight433.34 g/mol
Exact Mass432.14
IUPAC Name3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide
SMILESNCCCOc1c(Cl)cc(CC(N=O)C(=O)NCCCCN=C(N)N)cc1Cl
InChIInChI=1S/C17H26Cl2N6O3/c18-12-8-11(9-13(19)15(12)28-7-3-4-20)10-14(25-27)16(26)23-5-1-2-6-24-17(21)22/h8-9,14H,1-7,10,20H2,(H,23,26)(H4,21,22,24)
InChIKeyQFFONNLJEXTHID-UHFFFAOYSA-N
XLogP1.57
TPSA158.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide
CID 85105472
(2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide
CID 142819331
N-(3-aminopropyl)-5-(diaminomethylideneamino)-2-iodopentanamide
CID 146429799
(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-hydroxyphenyl)acetyl]amino]hexanamide
CID 71524207
4-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11632251
3-(2,4,6-trichlorophenoxy)propan-1-amine
CID 10060902
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
N-(8-aminooctyl)-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide
CID 159753811
[4-[2-amino-3-[4-(diaminomethylideneamino)butylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 156647207
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
CID 54581604
2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide
CID 25141661
3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride
CID 173398796

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide?
The IUPAC name of 3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide (CID 91368685) is 3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide.
What is the SMILES notation for 3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide?
The canonical SMILES for 3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide is NCCCOc1c(Cl)cc(CC(N=O)C(=O)NCCCCN=C(N)N)cc1Cl.
What is the InChIKey of 3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide?
The InChIKey is QFFONNLJEXTHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N6O3/c18-12-8-11(9-13(19)15(12)28-7-3-4-20)10-14(25-27)16(26)23-5-1-2-6-24-17(21)22/h8-9,14H,1-7,10,20H2,(H,23,26)(H4,21,22,24).
What are the key properties of 3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide?
3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide has a molecular weight of 433.34 g/mol, XLogP of 1.57, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide is sourced from PubChem (CID 91368685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).