(2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide

C17H29N7O3 — CID 142819331

IUPAC(2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide
SMILESNCCCOc1ccc(C/C(=N/NO)C(=O)NCCCCN=C(N)N)cc1
InChIInChI=1S/C17H29N7O3/c18-8-3-11-27-14-6-4-13(5-7-14)12-15(23-24-26)16(25)21-9-1-2-10-22-17(19)20/h4-7,24,26H,1-3,8-12,18H2,(H,21,25)(H4,19,20,22)/b23-15-
InChIKeyRNGIGWFQVOFRMQ-HAHDFKILSA-N
MW379.47 g/mol
LogP-0.54
Rot. Bonds13

About (2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide

(2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide (PubChem CID 142819331) has the molecular formula C17H29N7O3 and a molecular weight of 379.47 g/mol. Its IUPAC name is (2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide.

Molecular Properties

Compound Name(2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide
PubChem CID142819331
Molecular FormulaC17H29N7O3
Molecular Weight379.47 g/mol
Exact Mass379.23
IUPAC Name(2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide
SMILESNCCCOc1ccc(C/C(=N/NO)C(=O)NCCCCN=C(N)N)cc1
InChIInChI=1S/C17H29N7O3/c18-8-3-11-27-14-6-4-13(5-7-14)12-15(23-24-26)16(25)21-9-1-2-10-22-17(19)20/h4-7,24,26H,1-3,8-12,18H2,(H,21,25)(H4,19,20,22)/b23-15-
InChIKeyRNGIGWFQVOFRMQ-HAHDFKILSA-N
XLogP-0.54
TPSA173.37 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.47
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
(2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)
CID 10101897
(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-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide
CID 118151587
6-(diaminomethylideneamino)-N-[4-[[2-(4-fluorophenyl)acetyl]amino]butyl]hexanamide
CID 10595892
3-[4-(3-aminopropoxy)-3,5-dichlorophenyl]-N-[4-(diaminomethylideneamino)butyl]-2-nitrosopropanamide
CID 91368685
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride
CID 174646948
propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate
CID 147302084
(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide
CID 71524227
(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide
CID 71477955
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide?
The IUPAC name of (2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide (CID 142819331) is (2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide.
What is the SMILES notation for (2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide?
The canonical SMILES for (2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide is NCCCOc1ccc(C/C(=N/NO)C(=O)NCCCCN=C(N)N)cc1.
What is the InChIKey of (2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide?
The InChIKey is RNGIGWFQVOFRMQ-HAHDFKILSA-N. The full InChI is InChI=1S/C17H29N7O3/c18-8-3-11-27-14-6-4-13(5-7-14)12-15(23-24-26)16(25)21-9-1-2-10-22-17(19)20/h4-7,24,26H,1-3,8-12,18H2,(H,21,25)(H4,19,20,22)/b23-15-.
What are the key properties of (2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide?
(2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide has a molecular weight of 379.47 g/mol, XLogP of -0.54, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[4-(3-aminopropoxy)phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-(hydroxyhydrazinylidene)propanamide is sourced from PubChem (CID 142819331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).