3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C19H26ClN9O2 — CID 10072318

IUPAC3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNCCC(=O)Nc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C19H26ClN9O2/c20-15-17(23)28-16(22)14(27-15)18(31)29-19(24)25-10-2-1-3-11-4-6-12(7-5-11)26-13(30)8-9-21/h4-7H,1-3,8-10,21H2,(H,26,30)(H4,22,23,28)(H3,24,25,29,31)
InChIKeyLSLTXJKZLXLFJP-UHFFFAOYSA-N
MW447.93 g/mol
LogP0.65
Rot. Bonds9

About 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 10072318) has the molecular formula C19H26ClN9O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID10072318
Molecular FormulaC19H26ClN9O2
Molecular Weight447.93 g/mol
Exact Mass447.19
IUPAC Name3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNCCC(=O)Nc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C19H26ClN9O2/c20-15-17(23)28-16(22)14(27-15)18(31)29-19(24)25-10-2-1-3-11-4-6-12(7-5-11)26-13(30)8-9-21/h4-7H,1-3,8-10,21H2,(H,26,30)(H4,22,23,28)(H3,24,25,29,31)
InChIKeyLSLTXJKZLXLFJP-UHFFFAOYSA-N
XLogP0.65
TPSA200.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.93
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride
CID 11690136
3,5-diamino-N-[N'-[4-[4-[(2-amino-2-oxoethyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 11590131
3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11719430
3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11646674
3,5-diamino-N-[N'-[4-[4-[(1-aminoethylideneamino)methyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59750581
3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 130433494
tert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 91603947
3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11690777
3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 131971073
3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 118148639
3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59714739
3,5-diamino-N-[N'-(9-aminononyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 11575881

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 10072318) is 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is NCCC(=O)Nc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is LSLTXJKZLXLFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN9O2/c20-15-17(23)28-16(22)14(27-15)18(31)29-19(24)25-10-2-1-3-11-4-6-12(7-5-11)26-13(30)8-9-21/h4-7H,1-3,8-10,21H2,(H,26,30)(H4,22,23,28)(H3,24,25,29,31).
What are the key properties of 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 447.93 g/mol, XLogP of 0.65, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 10072318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).