2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine

C16H29N5 — CID 146329027

IUPAC2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine
SMILESCC1=CCC[C@H](N/C(N)=N/C/C(CCN)=N/C(C)C)C=C1
InChIInChI=1S/C16H29N5/c1-12(2)20-15(9-10-17)11-19-16(18)21-14-6-4-5-13(3)7-8-14/h5,7-8,12,14H,4,6,9-11,17H2,1-3H3,(H3,18,19,21)/b20-15+/t14-/m0/s1
InChIKeyYXDHYCMHVAOATA-SPPQWUQUSA-N
MW291.44 g/mol
LogP1.75
Rot. Bonds6

About 2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine

2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine (PubChem CID 146329027) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine.

Molecular Properties

Compound Name2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine
PubChem CID146329027
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC Name2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine
SMILESCC1=CCC[C@H](N/C(N)=N/C/C(CCN)=N/C(C)C)C=C1
InChIInChI=1S/C16H29N5/c1-12(2)20-15(9-10-17)11-19-16(18)21-14-6-4-5-13(3)7-8-14/h5,7-8,12,14H,4,6,9-11,17H2,1-3H3,(H3,18,19,21)/b20-15+/t14-/m0/s1
InChIKeyYXDHYCMHVAOATA-SPPQWUQUSA-N
XLogP1.75
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine?
The IUPAC name of 2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine (CID 146329027) is 2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine.
What is the SMILES notation for 2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine?
The canonical SMILES for 2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine is CC1=CCC[C@H](N/C(N)=N/C/C(CCN)=N/C(C)C)C=C1.
What is the InChIKey of 2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine?
The InChIKey is YXDHYCMHVAOATA-SPPQWUQUSA-N. The full InChI is InChI=1S/C16H29N5/c1-12(2)20-15(9-10-17)11-19-16(18)21-14-6-4-5-13(3)7-8-14/h5,7-8,12,14H,4,6,9-11,17H2,1-3H3,(H3,18,19,21)/b20-15+/t14-/m0/s1.
What are the key properties of 2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine?
2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine has a molecular weight of 291.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-propan-2-yliminobutyl)-1-[(1S)-4-methylcyclohepta-2,4-dien-1-yl]guanidine is sourced from PubChem (CID 146329027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).