(1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride

C20H40ClN3O — CID 126616854

IUPAC(1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
SMILESC=C(CN)NC(CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CC(C)C.Cl
InChIInChI=1S/C20H39N3O.ClH/c1-13(2)9-17(23-16(6)11-21)12-22-20(24)19-10-15(5)7-8-18(19)14(3)4;/h13-15,17-19,23H,6-12,21H2,1-5H3,(H,22,24);1H/t15-,17?,18+,19-;/m1./s1
InChIKeySWJJHEKWEIRPIK-XGUZFCAJSA-N
MW374.01 g/mol
LogP3.71
Rot. Bonds9

About (1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride

(1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride (PubChem CID 126616854) has the molecular formula C20H40ClN3O and a molecular weight of 374.01 g/mol. Its IUPAC name is (1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
PubChem CID126616854
Molecular FormulaC20H40ClN3O
Molecular Weight374.01 g/mol
Exact Mass373.29
IUPAC Name(1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
SMILESC=C(CN)NC(CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CC(C)C.Cl
InChIInChI=1S/C20H39N3O.ClH/c1-13(2)9-17(23-16(6)11-21)12-22-20(24)19-10-15(5)7-8-18(19)14(3)4;/h13-15,17-19,23H,6-12,21H2,1-5H3,(H,22,24);1H/t15-,17?,18+,19-;/m1./s1
InChIKeySWJJHEKWEIRPIK-XGUZFCAJSA-N
XLogP3.71
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.01
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride 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 (1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride (CID 126616854) is (1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride is C=C(CN)NC(CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CC(C)C.Cl.
What is the InChIKey of (1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
The InChIKey is SWJJHEKWEIRPIK-XGUZFCAJSA-N. The full InChI is InChI=1S/C20H39N3O.ClH/c1-13(2)9-17(23-16(6)11-21)12-22-20(24)19-10-15(5)7-8-18(19)14(3)4;/h13-15,17-19,23H,6-12,21H2,1-5H3,(H,22,24);1H/t15-,17?,18+,19-;/m1./s1.
What are the key properties of (1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride?
(1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride has a molecular weight of 374.01 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-N-[2-(3-aminoprop-1-en-2-ylamino)-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 126616854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).