N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide

C21H27ClN2O2 — CID 3357853

IUPACN-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H27ClN2O2/c1-2-19(25)23-16-3-4-17(22)18(8-16)24-20(26)12-21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15H,2,5-7,9-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyPYRQMBHTSIWCQK-UHFFFAOYSA-N
MW374.91 g/mol
LogP5.23
Rot. Bonds5

About N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide

N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide (PubChem CID 3357853) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide
PubChem CID3357853
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC NameN-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H27ClN2O2/c1-2-19(25)23-16-3-4-17(22)18(8-16)24-20(26)12-21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15H,2,5-7,9-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyPYRQMBHTSIWCQK-UHFFFAOYSA-N
XLogP5.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-adamantyl)-N-(2-chlorophenyl)acetamide
CID 4563797
2-(1-adamantyl)-N-(3,5-dichlorophenyl)acetamide
CID 3436472
3-amino-N-[2-chloro-5-(propanoylamino)phenyl]propanamide
CID 43701444
2-(1-adamantyl)-N-(2-chloro-5-piperidin-4-yloxyphenyl)acetamide
CID 18381572
2-(1-adamantyl)-N-(3-ethylphenyl)acetamide
CID 7935228
N-[4-chloro-3-(cyclopentylamino)phenyl]propanamide
CID 43679054
N-[2-chloro-5-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 43701431
N-[3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-chlorophenyl]propanamide
CID 60847975
2-(1-adamantyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2959876
N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide
CID 4032449
2-(1-adamantyl)-N-pyridin-4-ylacetamide
CID 2971527
N-[2-chloro-5-(propanoylamino)phenyl]-2,2,3,3-tetrafluoropropanamide
CID 103733189

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide?
The IUPAC name of N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide (CID 3357853) is N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide.
What is the SMILES notation for N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide?
The canonical SMILES for N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide is CCC(=O)Nc1ccc(Cl)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide?
The InChIKey is PYRQMBHTSIWCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-2-19(25)23-16-3-4-17(22)18(8-16)24-20(26)12-21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15H,2,5-7,9-12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide?
N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide has a molecular weight of 374.91 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide is sourced from PubChem (CID 3357853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).