1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine

C13H23N7O2 — CID 173152645

IUPAC1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine
SMILESNC(=N[N+](=O)[O-])NCCC[C@H](N)CNCc1ccc(N)cc1
InChIInChI=1S/C13H23N7O2/c14-11-5-3-10(4-6-11)8-17-9-12(15)2-1-7-18-13(16)19-20(21)22/h3-6,12,17H,1-2,7-9,14-15H2,(H3,16,18,19)/t12-/m0/s1
InChIKeyARDHMGLGQQTAQP-LBPRGKRZSA-N
MW309.37 g/mol
LogP-0.44
Rot. Bonds9

About 1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine

1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine (PubChem CID 173152645) has the molecular formula C13H23N7O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine.

Molecular Properties

Compound Name1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine
PubChem CID173152645
Molecular FormulaC13H23N7O2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Name1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine
SMILESNC(=N[N+](=O)[O-])NCCC[C@H](N)CNCc1ccc(N)cc1
InChIInChI=1S/C13H23N7O2/c14-11-5-3-10(4-6-11)8-17-9-12(15)2-1-7-18-13(16)19-20(21)22/h3-6,12,17H,1-2,7-9,14-15H2,(H3,16,18,19)/t12-/m0/s1
InChIKeyARDHMGLGQQTAQP-LBPRGKRZSA-N
XLogP-0.44
TPSA157.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid
CID 135409365
N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide
CID 139821742
(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylmethyl)phenyl]methyl]pentanamide
CID 139821734
(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide
CID 139693131
1-butyl-2-nitroguanidine
CID 135996675
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
CID 139693006
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996673
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide
CID 153352397
2-[(4S)-4-amino-5-(benzylamino)pentyl]-1-(dihydroxyamino)guanidine
CID 89221233
(R)-[1-amino-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-[(4-hydroxyphenyl)methyl]-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
CID 135984158
CID 172988527
CID 172988527

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine?
The IUPAC name of 1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine (CID 173152645) is 1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine.
What is the SMILES notation for 1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine?
The canonical SMILES for 1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine is NC(=N[N+](=O)[O-])NCCC[C@H](N)CNCc1ccc(N)cc1.
What is the InChIKey of 1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine?
The InChIKey is ARDHMGLGQQTAQP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23N7O2/c14-11-5-3-10(4-6-11)8-17-9-12(15)2-1-7-18-13(16)19-20(21)22/h3-6,12,17H,1-2,7-9,14-15H2,(H3,16,18,19)/t12-/m0/s1.
What are the key properties of 1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine?
1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine has a molecular weight of 309.37 g/mol, XLogP of -0.44, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-amino-5-[(4-aminophenyl)methylamino]pentyl]-2-nitroguanidine is sourced from PubChem (CID 173152645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).