N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide

C17H27N3O2 — CID 89411534

IUPACN-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide
SMILESCOCCCNc1ccc(NC(=O)C2CCCCC2)cc1N
InChIInChI=1S/C17H27N3O2/c1-22-11-5-10-19-16-9-8-14(12-15(16)18)20-17(21)13-6-3-2-4-7-13/h8-9,12-13,19H,2-7,10-11,18H2,1H3,(H,20,21)
InChIKeyJRVSRAHOAIGBTJ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.24
Rot. Bonds7

About N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide

N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide (PubChem CID 89411534) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide
PubChem CID89411534
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC NameN-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide
SMILESCOCCCNc1ccc(NC(=O)C2CCCCC2)cc1N
InChIInChI=1S/C17H27N3O2/c1-22-11-5-10-19-16-9-8-14(12-15(16)18)20-17(21)13-6-3-2-4-7-13/h8-9,12-13,19H,2-7,10-11,18H2,1H3,(H,20,21)
InChIKeyJRVSRAHOAIGBTJ-UHFFFAOYSA-N
XLogP3.24
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide (CID 89411534) is N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide is COCCCNc1ccc(NC(=O)C2CCCCC2)cc1N.
What is the InChIKey of N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide?
The InChIKey is JRVSRAHOAIGBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-22-11-5-10-19-16-9-8-14(12-15(16)18)20-17(21)13-6-3-2-4-7-13/h8-9,12-13,19H,2-7,10-11,18H2,1H3,(H,20,21).
What are the key properties of N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide?
N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide has a molecular weight of 305.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 89411534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).