3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine

C27H42N8O3 — CID 143754129

IUPAC3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine
SMILESCNCc1cccc(OC)c1.Cc1cc(/C(N)=N/N(N)CC2CCC(NC(=O)CCN)CC2)cc(C=O)n1
InChIInChI=1S/C18H29N7O2.C9H13NO/c1-12-8-14(9-16(11-26)22-12)18(20)24-25(21)10-13-2-4-15(5-3-13)23-17(27)6-7-19;1-10-7-8-4-3-5-9(6-8)11-2/h8-9,11,13,15H,2-7,10,19,21H2,1H3,(H2,20,24)(H,23,27);3-6,10H,7H2,1-2H3
InChIKeyFWGUHVITRMFLIZ-UHFFFAOYSA-N
MW526.69 g/mol
LogP1.44
Rot. Bonds11

About 3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine

3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine (PubChem CID 143754129) has the molecular formula C27H42N8O3 and a molecular weight of 526.69 g/mol. Its IUPAC name is 3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine
PubChem CID143754129
Molecular FormulaC27H42N8O3
Molecular Weight526.69 g/mol
Exact Mass526.34
IUPAC Name3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine
SMILESCNCc1cccc(OC)c1.Cc1cc(/C(N)=N/N(N)CC2CCC(NC(=O)CCN)CC2)cc(C=O)n1
InChIInChI=1S/C18H29N7O2.C9H13NO/c1-12-8-14(9-16(11-26)22-12)18(20)24-25(21)10-13-2-4-15(5-3-13)23-17(27)6-7-19;1-10-7-8-4-3-5-9(6-8)11-2/h8-9,11,13,15H,2-7,10,19,21H2,1H3,(H2,20,24)(H,23,27);3-6,10H,7H2,1-2H3
InChIKeyFWGUHVITRMFLIZ-UHFFFAOYSA-N
XLogP1.44
TPSA173.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine?
The IUPAC name of 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) is 3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine is CNCc1cccc(OC)c1.Cc1cc(/C(N)=N/N(N)CC2CCC(NC(=O)CCN)CC2)cc(C=O)n1.
What is the InChIKey of 3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine?
The InChIKey is FWGUHVITRMFLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O2.C9H13NO/c1-12-8-14(9-16(11-26)22-12)18(20)24-25(21)10-13-2-4-15(5-3-13)23-17(27)6-7-19;1-10-7-8-4-3-5-9(6-8)11-2/h8-9,11,13,15H,2-7,10,19,21H2,1H3,(H2,20,24)(H,23,27);3-6,10H,7H2,1-2H3.
What are the key properties of 3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine?
3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine has a molecular weight of 526.69 g/mol, XLogP of 1.44, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[[amino-[(Z)-[amino-(2-formyl-6-methyl-4-pyridinyl)methylidene]amino]amino]methyl]cyclohexyl]propanamide;1-(3-methoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 143754129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).