2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide

C28H38ClN3O3 — CID 20640585

IUPAC2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N(C)[C@H](CN2CC[C@H](OC3CCCCO3)C2)c2ccccc2)cc1Cl
InChIInChI=1S/C28H38ClN3O3/c1-3-15-30-28(33)24-13-12-22(18-25(24)29)31(2)26(21-9-5-4-6-10-21)20-32-16-14-23(19-32)35-27-11-7-8-17-34-27/h4-6,9-10,12-13,18,23,26-27H,3,7-8,11,14-17,19-20H2,1-2H3,(H,30,33)/t23-,26+,27?/m0/s1
InChIKeyUTVFKNSBXRAYMF-SQBRYUAOSA-N
MW500.08 g/mol
LogP5.27
Rot. Bonds10

About 2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide

2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide (PubChem CID 20640585) has the molecular formula C28H38ClN3O3 and a molecular weight of 500.08 g/mol. Its IUPAC name is 2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide
PubChem CID20640585
Molecular FormulaC28H38ClN3O3
Molecular Weight500.08 g/mol
Exact Mass499.26
IUPAC Name2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N(C)[C@H](CN2CC[C@H](OC3CCCCO3)C2)c2ccccc2)cc1Cl
InChIInChI=1S/C28H38ClN3O3/c1-3-15-30-28(33)24-13-12-22(18-25(24)29)31(2)26(21-9-5-4-6-10-21)20-32-16-14-23(19-32)35-27-11-7-8-17-34-27/h4-6,9-10,12-13,18,23,26-27H,3,7-8,11,14-17,19-20H2,1-2H3,(H,30,33)/t23-,26+,27?/m0/s1
InChIKeyUTVFKNSBXRAYMF-SQBRYUAOSA-N
XLogP5.27
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.08
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide?
The IUPAC name of 2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide (CID 20640585) is 2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide.
What is the SMILES notation for 2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide?
The canonical SMILES for 2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide is CCCNC(=O)c1ccc(N(C)[C@H](CN2CC[C@H](OC3CCCCO3)C2)c2ccccc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide?
The InChIKey is UTVFKNSBXRAYMF-SQBRYUAOSA-N. The full InChI is InChI=1S/C28H38ClN3O3/c1-3-15-30-28(33)24-13-12-22(18-25(24)29)31(2)26(21-9-5-4-6-10-21)20-32-16-14-23(19-32)35-27-11-7-8-17-34-27/h4-6,9-10,12-13,18,23,26-27H,3,7-8,11,14-17,19-20H2,1-2H3,(H,30,33)/t23-,26+,27?/m0/s1.
What are the key properties of 2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide?
2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide has a molecular weight of 500.08 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide is sourced from PubChem (CID 20640585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).