N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide

C25H37N7O4 — CID 144669534

IUPACN-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCC(C)CCC(=O)NCc1cccc(/C(N)=N/N)c1.COc1ccc(CC(=O)N=C(N)N)cc1OC
InChIInChI=1S/C14H22N4O.C11H15N3O3/c1-10(2)6-7-13(19)17-9-11-4-3-5-12(8-11)14(15)18-16;1-16-8-4-3-7(5-9(8)17-2)6-10(15)14-11(12)13/h3-5,8,10H,6-7,9,16H2,1-2H3,(H2,15,18)(H,17,19);3-5H,6H2,1-2H3,(H4,12,13,14,15)
InChIKeyLCNFXULPONBGJT-UHFFFAOYSA-N
MW499.62 g/mol
LogP1.36
Rot. Bonds10

About N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide

N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 144669534) has the molecular formula C25H37N7O4 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID144669534
Molecular FormulaC25H37N7O4
Molecular Weight499.62 g/mol
Exact Mass499.29
IUPAC NameN-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCC(C)CCC(=O)NCc1cccc(/C(N)=N/N)c1.COc1ccc(CC(=O)N=C(N)N)cc1OC
InChIInChI=1S/C14H22N4O.C11H15N3O3/c1-10(2)6-7-13(19)17-9-11-4-3-5-12(8-11)14(15)18-16;1-16-8-4-3-7(5-9(8)17-2)6-10(15)14-11(12)13/h3-5,8,10H,6-7,9,16H2,1-2H3,(H2,15,18)(H,17,19);3-5H,6H2,1-2H3,(H4,12,13,14,15)
InChIKeyLCNFXULPONBGJT-UHFFFAOYSA-N
XLogP1.36
TPSA193.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;N-(4-hydroxycyclohexyl)-4-methylpentanamide
CID 144669377
N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide
CID 144669624
methyl 3-[(4-methylpentanoylamino)methyl]benzoate
CID 144669400
3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
CID 144669475
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal
CID 144669552
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 55713345
3-(2-aminophenyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 120607855
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849
N-[(3-aminophenyl)methyl]-4-methylpentanamide
CID 62500233
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide (CID 144669534) is N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide is CC(C)CCC(=O)NCc1cccc(/C(N)=N/N)c1.COc1ccc(CC(=O)N=C(N)N)cc1OC.
What is the InChIKey of N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is LCNFXULPONBGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O.C11H15N3O3/c1-10(2)6-7-13(19)17-9-11-4-3-5-12(8-11)14(15)18-16;1-16-8-4-3-7(5-9(8)17-2)6-10(15)14-11(12)13/h3-5,8,10H,6-7,9,16H2,1-2H3,(H2,15,18)(H,17,19);3-5H,6H2,1-2H3,(H4,12,13,14,15).
What are the key properties of N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide?
N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 499.62 g/mol, XLogP of 1.36, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 144669534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).