N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal

C26H40N4O4 — CID 144669552

IUPACN-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal
SMILESCC(C)CCC(=O)N=C(N)N.CNCc1ccc(OC)c(OC)c1.O=CCCc1ccccc1
InChIInChI=1S/C10H15NO2.C9H10O.C7H15N3O/c1-11-7-8-4-5-9(12-2)10(6-8)13-3;10-8-4-7-9-5-2-1-3-6-9;1-5(2)3-4-6(11)10-7(8)9/h4-6,11H,7H2,1-3H3;1-3,5-6,8H,4,7H2;5H,3-4H2,1-2H3,(H4,8,9,10,11)
InChIKeyUVXXTIHVLAEFKJ-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.46
Rot. Bonds10

About N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal

N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal (PubChem CID 144669552) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal
PubChem CID144669552
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC NameN-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal
SMILESCC(C)CCC(=O)N=C(N)N.CNCc1ccc(OC)c(OC)c1.O=CCCc1ccccc1
InChIInChI=1S/C10H15NO2.C9H10O.C7H15N3O/c1-11-7-8-4-5-9(12-2)10(6-8)13-3;10-8-4-7-9-5-2-1-3-6-9;1-5(2)3-4-6(11)10-7(8)9/h4-6,11H,7H2,1-3H3;1-3,5-6,8H,4,7H2;5H,3-4H2,1-2H3,(H4,8,9,10,11)
InChIKeyUVXXTIHVLAEFKJ-UHFFFAOYSA-N
XLogP3.46
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(Z)-C-aminocarbonohydrazonoyl]phenyl]methyl]-4-methylpentanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
CID 144669534
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
2-[2-methoxy-4-(methylaminomethyl)phenoxy]propanamide
CID 43278556
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436
N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;N-(4-hydroxycyclohexyl)-4-methylpentanamide
CID 144669377
1-[4-methoxy-3-(4-methylpentoxy)phenyl]-N-methylmethanamine
CID 83152802
N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide
CID 144669624
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
CID 66527971
2-[2-methoxy-5-(methylaminomethyl)phenoxy]-N-(2-methylpropyl)acetamide
CID 43278737
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid
CID 65289864

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal?
The IUPAC name of N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal (CID 144669552) is N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal.
What is the SMILES notation for N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal?
The canonical SMILES for N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal is CC(C)CCC(=O)N=C(N)N.CNCc1ccc(OC)c(OC)c1.O=CCCc1ccccc1.
What is the InChIKey of N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal?
The InChIKey is UVXXTIHVLAEFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2.C9H10O.C7H15N3O/c1-11-7-8-4-5-9(12-2)10(6-8)13-3;10-8-4-7-9-5-2-1-3-6-9;1-5(2)3-4-6(11)10-7(8)9/h4-6,11H,7H2,1-3H3;1-3,5-6,8H,4,7H2;5H,3-4H2,1-2H3,(H4,8,9,10,11).
What are the key properties of N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal?
N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal has a molecular weight of 472.63 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal is sourced from PubChem (CID 144669552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).