(3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C20H20ClN3O2 — CID 40669699

IUPAC(3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1nc2ccccc2n1CCNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C20H20ClN3O2/c1-13-23-17-4-2-3-5-18(17)24(13)9-8-22-20(25)15-10-14-11-16(21)6-7-19(14)26-12-15/h2-7,11,15H,8-10,12H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyBONZNXZLPRAESC-HNNXBMFYSA-N
MW369.85 g/mol
LogP3.37
Rot. Bonds4

About (3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 40669699) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is (3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID40669699
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name(3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1nc2ccccc2n1CCNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C20H20ClN3O2/c1-13-23-17-4-2-3-5-18(17)24(13)9-8-22-20(25)15-10-14-11-16(21)6-7-19(14)26-12-15/h2-7,11,15H,8-10,12H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyBONZNXZLPRAESC-HNNXBMFYSA-N
XLogP3.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9092926
6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51074134
6-chloro-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46684270
N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 119547491
6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55721577
6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
4-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]oxolane-3-carboxamide
CID 66235655
N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119547490
3-(4-chlorophenyl)sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 40716505
3-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119835377
N-[3-(1-methylbenzimidazol-2-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 56792618

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 40669699) is (3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is Cc1nc2ccccc2n1CCNC(=O)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is BONZNXZLPRAESC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-13-23-17-4-2-3-5-18(17)24(13)9-8-22-20(25)15-10-14-11-16(21)6-7-19(14)26-12-15/h2-7,11,15H,8-10,12H2,1H3,(H,22,25)/t15-/m0/s1.
What are the key properties of (3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 369.85 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 40669699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).