(3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C24H31N3O2 — CID 94853734

IUPAC(3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1cccc(N2CCN(CCNC(=O)[C@@H]3COc4ccccc4C3)CC2)c1C
InChIInChI=1S/C24H31N3O2/c1-18-6-5-8-22(19(18)2)27-14-12-26(13-15-27)11-10-25-24(28)21-16-20-7-3-4-9-23(20)29-17-21/h3-9,21H,10-17H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyWMYQLWSEXZIOBZ-NRFANRHFSA-N
MW393.53 g/mol
LogP2.79
Rot. Bonds5

About (3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 94853734) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID94853734
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1cccc(N2CCN(CCNC(=O)[C@@H]3COc4ccccc4C3)CC2)c1C
InChIInChI=1S/C24H31N3O2/c1-18-6-5-8-22(19(18)2)27-14-12-26(13-15-27)11-10-25-24(28)21-16-20-7-3-4-9-23(20)29-17-21/h3-9,21H,10-17H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyWMYQLWSEXZIOBZ-NRFANRHFSA-N
XLogP2.79
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 94853734) is (3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is Cc1cccc(N2CCN(CCNC(=O)[C@@H]3COc4ccccc4C3)CC2)c1C.
What is the InChIKey of (3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is WMYQLWSEXZIOBZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-18-6-5-8-22(19(18)2)27-14-12-26(13-15-27)11-10-25-24(28)21-16-20-7-3-4-9-23(20)29-17-21/h3-9,21H,10-17H2,1-2H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 94853734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).