4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C16H22N6O2 — CID 58831529

IUPAC4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILES[H]/N=C(\C)CCNC(=O)c1cc(NC(=O)c2cc(N)cn2C)cn1C
InChIInChI=1S/C16H22N6O2/c1-10(17)4-5-19-15(23)14-7-12(9-22(14)3)20-16(24)13-6-11(18)8-21(13)2/h6-9,17H,4-5,18H2,1-3H3,(H,19,23)(H,20,24)/b17-10+
InChIKeyZOLPJHUGGXNYTL-LICLKQGHSA-N
MW330.39 g/mol
LogP1.36
Rot. Bonds6

About 4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 58831529) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID58831529
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILES[H]/N=C(\C)CCNC(=O)c1cc(NC(=O)c2cc(N)cn2C)cn1C
InChIInChI=1S/C16H22N6O2/c1-10(17)4-5-19-15(23)14-7-12(9-22(14)3)20-16(24)13-6-11(18)8-21(13)2/h6-9,17H,4-5,18H2,1-3H3,(H,19,23)(H,20,24)/b17-10+
InChIKeyZOLPJHUGGXNYTL-LICLKQGHSA-N
XLogP1.36
TPSA117.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-formamido-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 158064861
4-amino-N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 69176970
4-amino-N-[5-[[5-[2-(carbamoylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 142066067
N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride
CID 14563221
4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 70120898
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide
CID 3037891
4-amino-N-[5-[[5-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;dihydrochloride
CID 142066068
4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 142656969
(E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid
CID 5471686
N-[5-[[5-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]methanimidic acid
CID 136740245
N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 14039039
methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 43665875

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 58831529) is 4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is [H]/N=C(\C)CCNC(=O)c1cc(NC(=O)c2cc(N)cn2C)cn1C.
What is the InChIKey of 4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is ZOLPJHUGGXNYTL-LICLKQGHSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-10(17)4-5-19-15(23)14-7-12(9-22(14)3)20-16(24)13-6-11(18)8-21(13)2/h6-9,17H,4-5,18H2,1-3H3,(H,19,23)(H,20,24)/b17-10+.
What are the key properties of 4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-(3-iminobutylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 58831529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).