4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide

C21H26BrN3O3 — CID 26622015

IUPAC4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)NC[C@H](c1ccco1)N1CCCCC1
InChIInChI=1S/C21H26BrN3O3/c22-17-8-6-16(7-9-17)21(27)23-11-10-20(26)24-15-18(19-5-4-14-28-19)25-12-2-1-3-13-25/h4-9,14,18H,1-3,10-13,15H2,(H,23,27)(H,24,26)/t18-/m1/s1
InChIKeyHIMVXJIJTHFASP-GOSISDBHSA-N
MW448.36 g/mol
LogP3.51
Rot. Bonds8

About 4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide

4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide (PubChem CID 26622015) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is 4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide
PubChem CID26622015
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC Name4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)NC[C@H](c1ccco1)N1CCCCC1
InChIInChI=1S/C21H26BrN3O3/c22-17-8-6-16(7-9-17)21(27)23-11-10-20(26)24-15-18(19-5-4-14-28-19)25-12-2-1-3-13-25/h4-9,14,18H,1-3,10-13,15H2,(H,23,27)(H,24,26)/t18-/m1/s1
InChIKeyHIMVXJIJTHFASP-GOSISDBHSA-N
XLogP3.51
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide with MolForge

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Related Compounds

4-bromo-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 7944545
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3-acetamido-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
CID 110353373
N-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]butanamide
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2-(4-bromophenyl)sulfanyl-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
CID 7780244
4-tert-butyl-N-[2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 55347489
4-chloro-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4877480
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]butanamide
CID 93157841
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]butanamide
CID 60636600
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 52985069
4-bromo-N-[2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]benzamide;hydrochloride
CID 52985470
4-acetamido-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 40804110

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide (CID 26622015) is 4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccc(Br)cc1)NC[C@H](c1ccco1)N1CCCCC1.
What is the InChIKey of 4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide?
The InChIKey is HIMVXJIJTHFASP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26BrN3O3/c22-17-8-6-16(7-9-17)21(27)23-11-10-20(26)24-15-18(19-5-4-14-28-19)25-12-2-1-3-13-25/h4-9,14,18H,1-3,10-13,15H2,(H,23,27)(H,24,26)/t18-/m1/s1.
What are the key properties of 4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide has a molecular weight of 448.36 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 26622015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).