N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide

C13H23N5O3 — CID 14487178

IUPACN-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCCCNCCCCN
InChIInChI=1S/C13H23N5O3/c1-17-10-11(18(20)21)9-12(17)13(19)16-8-4-7-15-6-3-2-5-14/h9-10,15H,2-8,14H2,1H3,(H,16,19)
InChIKeySYGINHHRZXOSCG-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.38
Rot. Bonds10

About N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide

N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 14487178) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID14487178
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC NameN-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCCCNCCCCN
InChIInChI=1S/C13H23N5O3/c1-17-10-11(18(20)21)9-12(17)13(19)16-8-4-7-15-6-3-2-5-14/h9-10,15H,2-8,14H2,1H3,(H,16,19)
InChIKeySYGINHHRZXOSCG-UHFFFAOYSA-N
XLogP0.38
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

copper;1-methyl-N-[3-[4-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propylamino]butylamino]propyl]-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;chloride
CID 72714912
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 55100818
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
CID 142656951
N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 170326149
N-[[2-(aminomethyl)phenyl]methyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 62950260
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
1-cyclopropyl-N-[3-(ethylamino)propyl]-4-nitropyrrole-2-carboxamide
CID 43640525
N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 14039039
N-[3-(dimethylamino)propyl]-4-[[1-[2-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-nitropyrrol-1-yl]ethyl]-4-nitropyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 16726955
N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107318729

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide (CID 14487178) is N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)NCCCNCCCCN.
What is the InChIKey of N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is SYGINHHRZXOSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-17-10-11(18(20)21)9-12(17)13(19)16-8-4-7-15-6-3-2-5-14/h9-10,15H,2-8,14H2,1H3,(H,16,19).
What are the key properties of N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide?
N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 0.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 14487178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).