N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide

C20H33N3O — CID 175631364

IUPACN-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide
SMILESCNC(C)CCCCNC(=O)CC/C=N/C=C1/CC=CC=CC1C
InChIInChI=1S/C20H33N3O/c1-17-10-5-4-6-12-19(17)16-22-14-9-13-20(24)23-15-8-7-11-18(2)21-3/h4-6,10,14,16-18,21H,7-9,11-13,15H2,1-3H3,(H,23,24)/b19-16-,22-14+
InChIKeyXAXUMQNOCDBRAA-WRAMOIHWSA-N
MW331.50 g/mol
LogP3.77
Rot. Bonds10

About N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide

N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide (PubChem CID 175631364) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide.

Molecular Properties

Compound NameN-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide
PubChem CID175631364
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC NameN-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide
SMILESCNC(C)CCCCNC(=O)CC/C=N/C=C1/CC=CC=CC1C
InChIInChI=1S/C20H33N3O/c1-17-10-5-4-6-12-19(17)16-22-14-9-13-20(24)23-15-8-7-11-18(2)21-3/h4-6,10,14,16-18,21H,7-9,11-13,15H2,1-3H3,(H,23,24)/b19-16-,22-14+
InChIKeyXAXUMQNOCDBRAA-WRAMOIHWSA-N
XLogP3.77
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide?
The IUPAC name of N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide (CID 175631364) is N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide.
What is the SMILES notation for N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide?
The canonical SMILES for N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide is CNC(C)CCCCNC(=O)CC/C=N/C=C1/CC=CC=CC1C.
What is the InChIKey of N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide?
The InChIKey is XAXUMQNOCDBRAA-WRAMOIHWSA-N. The full InChI is InChI=1S/C20H33N3O/c1-17-10-5-4-6-12-19(17)16-22-14-9-13-20(24)23-15-8-7-11-18(2)21-3/h4-6,10,14,16-18,21H,7-9,11-13,15H2,1-3H3,(H,23,24)/b19-16-,22-14+.
What are the key properties of N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide?
N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide has a molecular weight of 331.50 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methylamino)hexyl]-4-[(Z)-(2-methylcyclohepta-3,5-dien-1-ylidene)methyl]iminobutanamide is sourced from PubChem (CID 175631364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).