3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide

C21H25BrN4O3 — CID 112817440

IUPAC3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
SMILESCC(=O)NC(CC(=O)NCc1ccnc(N2CCOCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H25BrN4O3/c1-15(27)25-19(17-2-4-18(22)5-3-17)13-21(28)24-14-16-6-7-23-20(12-16)26-8-10-29-11-9-26/h2-7,12,19H,8-11,13-14H2,1H3,(H,24,28)(H,25,27)
InChIKeyBHEKLHZSQSAPLC-UHFFFAOYSA-N
MW461.36 g/mol
LogP2.56
Rot. Bonds7

About 3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide

3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide (PubChem CID 112817440) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is 3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
PubChem CID112817440
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Name3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
SMILESCC(=O)NC(CC(=O)NCc1ccnc(N2CCOCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H25BrN4O3/c1-15(27)25-19(17-2-4-18(22)5-3-17)13-21(28)24-14-16-6-7-23-20(12-16)26-8-10-29-11-9-26/h2-7,12,19H,8-11,13-14H2,1H3,(H,24,28)(H,25,27)
InChIKeyBHEKLHZSQSAPLC-UHFFFAOYSA-N
XLogP2.56
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide with MolForge

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Related Compounds

(2S)-2-acetamido-3-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]butanamide
CID 32584933
N-[(2-morpholin-4-yl-4-pyridinyl)methyl]butanamide
CID 32585359
2-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
CID 32585275
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-propan-2-ylurea
CID 36506612
2-(2-methylphenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]acetamide
CID 32586117
3-methyl-N-[4-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoylamino]phenyl]butanamide
CID 55698495
(2S)-2-methylsulfonyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
CID 94068233
3-acetamido-3-(4-bromophenyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 112823926
(3S)-3-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]morpholine-4-carboxamide
CID 94066498
tert-butyl N-[3-[(2-morpholin-4-yl-4-pyridinyl)methylamino]-3-oxopropyl]carbamate
CID 32586659
3-amino-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]butanamide
CID 119841392
3-acetamido-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(4-methylphenyl)propanamide
CID 86981473

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide?
The IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide (CID 112817440) is 3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide.
What is the SMILES notation for 3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide?
The canonical SMILES for 3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide is CC(=O)NC(CC(=O)NCc1ccnc(N2CCOCC2)c1)c1ccc(Br)cc1.
What is the InChIKey of 3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide?
The InChIKey is BHEKLHZSQSAPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-15(27)25-19(17-2-4-18(22)5-3-17)13-21(28)24-14-16-6-7-23-20(12-16)26-8-10-29-11-9-26/h2-7,12,19H,8-11,13-14H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide?
3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide has a molecular weight of 461.36 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-bromophenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide is sourced from PubChem (CID 112817440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).