[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

C20H31N3O3 — CID 155493423

IUPAC[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)[C@H]2CC[C@@H](OC)[C@H](N)C2)CC1
InChIInChI=1S/C20H31N3O3/c1-3-26-19-7-5-4-6-17(19)22-10-12-23(13-11-22)20(24)15-8-9-18(25-2)16(21)14-15/h4-7,15-16,18H,3,8-14,21H2,1-2H3/t15-,16+,18+/m0/s1
InChIKeyKTZRUWZCTARKFQ-LZLYRXPVSA-N
MW361.49 g/mol
LogP1.88
Rot. Bonds5

About [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 155493423) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
PubChem CID155493423
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)[C@H]2CC[C@@H](OC)[C@H](N)C2)CC1
InChIInChI=1S/C20H31N3O3/c1-3-26-19-7-5-4-6-17(19)22-10-12-23(13-11-22)20(24)15-8-9-18(25-2)16(21)14-15/h4-7,15-16,18H,3,8-14,21H2,1-2H3/t15-,16+,18+/m0/s1
InChIKeyKTZRUWZCTARKFQ-LZLYRXPVSA-N
XLogP1.88
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 75460850
[4-(2-ethoxyphenyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119827264
(4R)-4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 9415361
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one
CID 112826883
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903657
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3435768
(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 35071943
[4-(2-ethoxyphenyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119827324
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903659
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methanone
CID 51362820
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
2,5-dihydro-1H-pyrrol-2-yl-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 154911371

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 155493423) is [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)[C@H]2CC[C@@H](OC)[C@H](N)C2)CC1.
What is the InChIKey of [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is KTZRUWZCTARKFQ-LZLYRXPVSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-3-26-19-7-5-4-6-17(19)22-10-12-23(13-11-22)20(24)15-8-9-18(25-2)16(21)14-15/h4-7,15-16,18H,3,8-14,21H2,1-2H3/t15-,16+,18+/m0/s1.
What are the key properties of [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 361.49 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 155493423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).