(1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide

C20H31ClN2O3 — CID 154818980

IUPAC(1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@H]1C[C@@H](C(=O)N(C)CCCOc2ccccc2Cl)CC[C@@H]1N
InChIInChI=1S/C20H31ClN2O3/c1-3-12-25-19-14-15(9-10-17(19)22)20(24)23(2)11-6-13-26-18-8-5-4-7-16(18)21/h4-5,7-8,15,17,19H,3,6,9-14,22H2,1-2H3/t15-,17-,19-/m0/s1
InChIKeyHKGZCXNPQNEZRX-IEZWGBDMSA-N
MW382.93 g/mol
LogP3.49
Rot. Bonds9

About (1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide

(1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide (PubChem CID 154818980) has the molecular formula C20H31ClN2O3 and a molecular weight of 382.93 g/mol. Its IUPAC name is (1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide
PubChem CID154818980
Molecular FormulaC20H31ClN2O3
Molecular Weight382.93 g/mol
Exact Mass382.20
IUPAC Name(1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@H]1C[C@@H](C(=O)N(C)CCCOc2ccccc2Cl)CC[C@@H]1N
InChIInChI=1S/C20H31ClN2O3/c1-3-12-25-19-14-15(9-10-17(19)22)20(24)23(2)11-6-13-26-18-8-5-4-7-16(18)21/h4-5,7-8,15,17,19H,3,6,9-14,22H2,1-2H3/t15-,17-,19-/m0/s1
InChIKeyHKGZCXNPQNEZRX-IEZWGBDMSA-N
XLogP3.49
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide (CID 154818980) is (1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide is CCCO[C@H]1C[C@@H](C(=O)N(C)CCCOc2ccccc2Cl)CC[C@@H]1N.
What is the InChIKey of (1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide?
The InChIKey is HKGZCXNPQNEZRX-IEZWGBDMSA-N. The full InChI is InChI=1S/C20H31ClN2O3/c1-3-12-25-19-14-15(9-10-17(19)22)20(24)23(2)11-6-13-26-18-8-5-4-7-16(18)21/h4-5,7-8,15,17,19H,3,6,9-14,22H2,1-2H3/t15-,17-,19-/m0/s1.
What are the key properties of (1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide?
(1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide has a molecular weight of 382.93 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-4-amino-N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 154818980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).