N-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide

C21H27ClN2O2 — CID 3646486

IUPACN-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide
SMILESO=C(CCNC(=O)c1ccccc1Cl)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27ClN2O2/c22-18-4-2-1-3-17(18)20(26)23-6-5-19(25)24-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,23,26)(H,24,25)
InChIKeyUJDAVLKKGCKVPZ-UHFFFAOYSA-N
MW374.91 g/mol
LogP3.79
Rot. Bonds6

About N-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide

N-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide (PubChem CID 3646486) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is N-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide
PubChem CID3646486
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC NameN-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide
SMILESO=C(CCNC(=O)c1ccccc1Cl)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27ClN2O2/c22-18-4-2-1-3-17(18)20(26)23-6-5-19(25)24-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,23,26)(H,24,25)
InChIKeyUJDAVLKKGCKVPZ-UHFFFAOYSA-N
XLogP3.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide?
The IUPAC name of N-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide (CID 3646486) is N-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide?
The canonical SMILES for N-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide is O=C(CCNC(=O)c1ccccc1Cl)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide?
The InChIKey is UJDAVLKKGCKVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c22-18-4-2-1-3-17(18)20(26)23-6-5-19(25)24-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,23,26)(H,24,25).
What are the key properties of N-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide?
N-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide has a molecular weight of 374.91 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-adamantylmethylamino)-3-oxopropyl]-2-chlorobenzamide is sourced from PubChem (CID 3646486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).