4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide

C21H28N6O3 — CID 143754327

IUPAC4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(/C(N)=N/N(N)CC3CCCO3)cc(C)n2)c1
InChIInChI=1S/C21H28N6O3/c1-14-9-16(20(22)26-27(23)13-18-7-4-8-30-18)11-19(25-14)21(28)24-12-15-5-3-6-17(10-15)29-2/h3,5-6,9-11,18H,4,7-8,12-13,23H2,1-2H3,(H2,22,26)(H,24,28)
InChIKeyIQIDWIYVXNAQJR-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.30
Rot. Bonds8

About 4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide

4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide (PubChem CID 143754327) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
PubChem CID143754327
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(/C(N)=N/N(N)CC3CCCO3)cc(C)n2)c1
InChIInChI=1S/C21H28N6O3/c1-14-9-16(20(22)26-27(23)13-18-7-4-8-30-18)11-19(25-14)21(28)24-12-15-5-3-6-17(10-15)29-2/h3,5-6,9-11,18H,4,7-8,12-13,23H2,1-2H3,(H2,22,26)(H,24,28)
InChIKeyIQIDWIYVXNAQJR-UHFFFAOYSA-N
XLogP1.30
TPSA128.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-6-methyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide;cyclohexylmethanol
CID 143754027
6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide;methyl cyclohexanecarboxylate
CID 143754043
1-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 47133588
3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine
CID 143754129
3-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124611067
N-[(3-methoxyphenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 75387976
N-[(4-methoxyphenyl)methyl]-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109365694
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124591748
3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95050157
N-[(4-methoxyphenyl)methyl]-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-4-carboxamide
CID 99940692
N-[(3-methoxyphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51153757
3-methoxy-N,N-bis(oxolan-2-ylmethyl)benzamide
CID 51090259

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide (CID 143754327) is 4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide is COc1cccc(CNC(=O)c2cc(/C(N)=N/N(N)CC3CCCO3)cc(C)n2)c1.
What is the InChIKey of 4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The InChIKey is IQIDWIYVXNAQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-14-9-16(20(22)26-27(23)13-18-7-4-8-30-18)11-19(25-14)21(28)24-12-15-5-3-6-17(10-15)29-2/h3,5-6,9-11,18H,4,7-8,12-13,23H2,1-2H3,(H2,22,26)(H,24,28).
What are the key properties of 4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N'-[amino(oxolan-2-ylmethyl)amino]carbamimidoyl]-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 143754327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).