(2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium

C21H27ClN3O2+ — CID 9057779

IUPAC(2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)[NH+](C)Cc2ccccc2Cl)cc1
InChIInChI=1S/C21H26ClN3O2/c1-15-9-11-18(12-10-15)23-20(26)14-25(4)21(27)16(2)24(3)13-17-7-5-6-8-19(17)22/h5-12,16H,13-14H2,1-4H3,(H,23,26)/p+1/t16-/m1/s1
InChIKeyYVXFUHRKQNYMSJ-MRXNPFEDSA-O
MW388.92 g/mol
LogP2.15
Rot. Bonds7

About (2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium

(2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium (PubChem CID 9057779) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
PubChem CID9057779
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC Name(2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)[NH+](C)Cc2ccccc2Cl)cc1
InChIInChI=1S/C21H26ClN3O2/c1-15-9-11-18(12-10-15)23-20(26)14-25(4)21(27)16(2)24(3)13-17-7-5-6-8-19(17)22/h5-12,16H,13-14H2,1-4H3,(H,23,26)/p+1/t16-/m1/s1
InChIKeyYVXFUHRKQNYMSJ-MRXNPFEDSA-O
XLogP2.15
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9137082
[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9306614
methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium
CID 9434176
(2S)-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 9306615
(3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9058354
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8963893
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 17484909
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050
(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119265149
N-(2-anilino-2-oxoethyl)-N-methyl-2-(4-methylphenoxy)propanamide
CID 46808222
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-piperidin-1-ylpropanamide
CID 8894647
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 9264985

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The IUPAC name of (2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium (CID 9057779) is (2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for (2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for (2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium is Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)[NH+](C)Cc2ccccc2Cl)cc1.
What is the InChIKey of (2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The InChIKey is YVXFUHRKQNYMSJ-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-15-9-11-18(12-10-15)23-20(26)14-25(4)21(27)16(2)24(3)13-17-7-5-6-8-19(17)22/h5-12,16H,13-14H2,1-4H3,(H,23,26)/p+1/t16-/m1/s1.
What are the key properties of (2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
(2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium has a molecular weight of 388.92 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9057779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).