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

C19H29N7O4 — CID 14487186

IUPACN-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)NCCCNCCCCN
InChIInChI=1S/C19H29N7O4/c1-24-12-14(23-19(28)17-11-15(26(29)30)13-25(17)2)10-16(24)18(27)22-9-5-8-21-7-4-3-6-20/h10-13,21H,3-9,20H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyLKRRPUNIAXNJQB-UHFFFAOYSA-N
MW419.49 g/mol
LogP0.97
Rot. Bonds12

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

N-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide (PubChem CID 14487186) has the molecular formula C19H29N7O4 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
PubChem CID14487186
Molecular FormulaC19H29N7O4
Molecular Weight419.49 g/mol
Exact Mass419.23
IUPAC NameN-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)NCCCNCCCCN
InChIInChI=1S/C19H29N7O4/c1-24-12-14(23-19(28)17-11-15(26(29)30)13-25(17)2)10-16(24)18(27)22-9-5-8-21-7-4-3-6-20/h10-13,21H,3-9,20H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyLKRRPUNIAXNJQB-UHFFFAOYSA-N
XLogP0.97
TPSA149.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
The IUPAC name of N-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide (CID 14487186) is N-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)NCCCNCCCCN.
What is the InChIKey of N-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
The InChIKey is LKRRPUNIAXNJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O4/c1-24-12-14(23-19(28)17-11-15(26(29)30)13-25(17)2)10-16(24)18(27)22-9-5-8-21-7-4-3-6-20/h10-13,21H,3-9,20H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of N-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
N-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 0.97, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminobutylamino)propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide is sourced from PubChem (CID 14487186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).