(2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide

C20H31ClN4O2 — CID 9131272

IUPAC(2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C20H31ClN4O2/c1-15(19(27)22-17-8-6-16(21)7-9-17)25-11-5-10-24(12-13-25)14-18(26)23-20(2,3)4/h6-9,15H,5,10-14H2,1-4H3,(H,22,27)(H,23,26)/t15-/m0/s1
InChIKeyVOTIPHRJLDFTQG-HNNXBMFYSA-N
MW394.95 g/mol
LogP2.59
Rot. Bonds5

About (2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide

(2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide (PubChem CID 9131272) has the molecular formula C20H31ClN4O2 and a molecular weight of 394.95 g/mol. Its IUPAC name is (2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide
PubChem CID9131272
Molecular FormulaC20H31ClN4O2
Molecular Weight394.95 g/mol
Exact Mass394.21
IUPAC Name(2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C20H31ClN4O2/c1-15(19(27)22-17-8-6-16(21)7-9-17)25-11-5-10-24(12-13-25)14-18(26)23-20(2,3)4/h6-9,15H,5,10-14H2,1-4H3,(H,22,27)(H,23,26)/t15-/m0/s1
InChIKeyVOTIPHRJLDFTQG-HNNXBMFYSA-N
XLogP2.59
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 9131167
(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 30635720
2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
CID 17446120
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-chlorophenyl)propanamide
CID 43030846
(2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774532
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
(2R)-N-(4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774104
N-(3,4-dichlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 78842119
(2S)-N-(3,5-dichlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 8774492
(2R)-N-(3,5-dichlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 8774494
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9131120
(2S)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-methylphenyl)propanamide
CID 30739585

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide (CID 9131272) is (2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of (2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide?
The InChIKey is VOTIPHRJLDFTQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31ClN4O2/c1-15(19(27)22-17-8-6-16(21)7-9-17)25-11-5-10-24(12-13-25)14-18(26)23-20(2,3)4/h6-9,15H,5,10-14H2,1-4H3,(H,22,27)(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide?
(2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide has a molecular weight of 394.95 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 9131272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).