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

C20H30Cl2N4O2 — CID 9131167

IUPAC(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C20H30Cl2N4O2/c1-14(19(28)23-17-7-6-15(21)12-16(17)22)26-9-5-8-25(10-11-26)13-18(27)24-20(2,3)4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,23,28)(H,24,27)/t14-/m1/s1
InChIKeyRUVQFALDHFCQOI-CQSZACIVSA-N
MW429.39 g/mol
LogP3.24
Rot. Bonds5

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

(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide (PubChem CID 9131167) has the molecular formula C20H30Cl2N4O2 and a molecular weight of 429.39 g/mol. Its IUPAC name is (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
PubChem CID9131167
Molecular FormulaC20H30Cl2N4O2
Molecular Weight429.39 g/mol
Exact Mass428.17
IUPAC Name(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C20H30Cl2N4O2/c1-14(19(28)23-17-7-6-15(21)12-16(17)22)26-9-5-8-25(10-11-26)13-18(27)24-20(2,3)4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,23,28)(H,24,27)/t14-/m1/s1
InChIKeyRUVQFALDHFCQOI-CQSZACIVSA-N
XLogP3.24
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide
CID 9131272
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9131120
(2S)-2-(4-acetylpiperazin-1-yl)-N-(2,4-dichlorophenyl)propanamide
CID 2690225
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774044
(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 30635720
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55565860
N-(4-chloro-2-fluorophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 45281448
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 7858169
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 86885539
2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
CID 17446120
N-(2,4-dichlorophenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114146
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 30723498

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide?
The IUPAC name of (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide (CID 9131167) is (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide?
The InChIKey is RUVQFALDHFCQOI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H30Cl2N4O2/c1-14(19(28)23-17-7-6-15(21)12-16(17)22)26-9-5-8-25(10-11-26)13-18(27)24-20(2,3)4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,23,28)(H,24,27)/t14-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide?
(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide has a molecular weight of 429.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide is sourced from PubChem (CID 9131167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).