N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide

C22H35N5O — CID 139937747

IUPACN-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide
SMILESO=C(CCn1ncc2ccccc21)NCCCCNCCNC1CCCCC1
InChIInChI=1S/C22H35N5O/c28-22(12-17-27-21-11-5-4-8-19(21)18-26-27)25-14-7-6-13-23-15-16-24-20-9-2-1-3-10-20/h4-5,8,11,18,20,23-24H,1-3,6-7,9-10,12-17H2,(H,25,28)
InChIKeyVAWDZVRKBNYXQU-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.83
Rot. Bonds12

About N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide

N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide (PubChem CID 139937747) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide.

Molecular Properties

Compound NameN-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide
PubChem CID139937747
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC NameN-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide
SMILESO=C(CCn1ncc2ccccc21)NCCCCNCCNC1CCCCC1
InChIInChI=1S/C22H35N5O/c28-22(12-17-27-21-11-5-4-8-19(21)18-26-27)25-14-7-6-13-23-15-16-24-20-9-2-1-3-10-20/h4-5,8,11,18,20,23-24H,1-3,6-7,9-10,12-17H2,(H,25,28)
InChIKeyVAWDZVRKBNYXQU-UHFFFAOYSA-N
XLogP2.83
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide?
The IUPAC name of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide (CID 139937747) is N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide.
What is the SMILES notation for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide?
The canonical SMILES for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide is O=C(CCn1ncc2ccccc21)NCCCCNCCNC1CCCCC1.
What is the InChIKey of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide?
The InChIKey is VAWDZVRKBNYXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c28-22(12-17-27-21-11-5-4-8-19(21)18-26-27)25-14-7-6-13-23-15-16-24-20-9-2-1-3-10-20/h4-5,8,11,18,20,23-24H,1-3,6-7,9-10,12-17H2,(H,25,28).
What are the key properties of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide?
N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide has a molecular weight of 385.56 g/mol, XLogP of 2.83, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-indazol-1-ylpropanamide is sourced from PubChem (CID 139937747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).