benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide

C32H37Cl2N3O3 — CID 67424081

IUPACbenzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1.CN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H26Cl2N2O.C9H11NO2/c1-16(28)26-23(19-5-3-2-4-6-19)9-11-27(12-10-23)15-18-13-20(18)17-7-8-21(24)22(25)14-17;1-10(9(11)12)7-8-5-3-2-4-6-8/h2-8,14,18,20H,9-13,15H2,1H3,(H,26,28);2-6H,7H2,1H3,(H,11,12)/t18-,20-;/m1./s1
InChIKeyAOQGBNHEFHBJEE-OVAHNPOGSA-N
MW582.57 g/mol
LogP7.02
Rot. Bonds7

About benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide

benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide (PubChem CID 67424081) has the molecular formula C32H37Cl2N3O3 and a molecular weight of 582.57 g/mol. Its IUPAC name is benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide.

Molecular Properties

Compound Namebenzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
PubChem CID67424081
Molecular FormulaC32H37Cl2N3O3
Molecular Weight582.57 g/mol
Exact Mass581.22
IUPAC Namebenzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1.CN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H26Cl2N2O.C9H11NO2/c1-16(28)26-23(19-5-3-2-4-6-19)9-11-27(12-10-23)15-18-13-20(18)17-7-8-21(24)22(25)14-17;1-10(9(11)12)7-8-5-3-2-4-6-8/h2-8,14,18,20H,9-13,15H2,1H3,(H,26,28);2-6H,7H2,1H3,(H,11,12)/t18-,20-;/m1./s1
InChIKeyAOQGBNHEFHBJEE-OVAHNPOGSA-N
XLogP7.02
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.57
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide?
The IUPAC name of benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide (CID 67424081) is benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide.
What is the SMILES notation for benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide?
The canonical SMILES for benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide is CC(=O)NC1(c2ccccc2)CCN(C[C@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1.CN(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide?
The InChIKey is AOQGBNHEFHBJEE-OVAHNPOGSA-N. The full InChI is InChI=1S/C23H26Cl2N2O.C9H11NO2/c1-16(28)26-23(19-5-3-2-4-6-19)9-11-27(12-10-23)15-18-13-20(18)17-7-8-21(24)22(25)14-17;1-10(9(11)12)7-8-5-3-2-4-6-8/h2-8,14,18,20H,9-13,15H2,1H3,(H,26,28);2-6H,7H2,1H3,(H,11,12)/t18-,20-;/m1./s1.
What are the key properties of benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide?
benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide has a molecular weight of 582.57 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide is sourced from PubChem (CID 67424081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).