N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride

C22H31ClN4O2 — CID 119525416

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
SMILESCc1ccccc1C(CC(=O)NCC(N)c1ccc(C(C)C)cc1)NC(N)=O.Cl
InChIInChI=1S/C22H30N4O2.ClH/c1-14(2)16-8-10-17(11-9-16)19(23)13-25-21(27)12-20(26-22(24)28)18-7-5-4-6-15(18)3;/h4-11,14,19-20H,12-13,23H2,1-3H3,(H,25,27)(H3,24,26,28);1H
InChIKeyHBBCITGRDFCTPU-UHFFFAOYSA-N
MW418.97 g/mol
LogP3.46
Rot. Bonds8

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride (PubChem CID 119525416) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
PubChem CID119525416
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
SMILESCc1ccccc1C(CC(=O)NCC(N)c1ccc(C(C)C)cc1)NC(N)=O.Cl
InChIInChI=1S/C22H30N4O2.ClH/c1-14(2)16-8-10-17(11-9-16)19(23)13-25-21(27)12-20(26-22(24)28)18-7-5-4-6-15(18)3;/h4-11,14,19-20H,12-13,23H2,1-3H3,(H,25,27)(H3,24,26,28);1H
InChIKeyHBBCITGRDFCTPU-UHFFFAOYSA-N
XLogP3.46
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminobutyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119495043
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride
CID 119526404
2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid
CID 122126211
3-acetamido-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-phenylpropanamide
CID 119526217
N-(2-amino-2-methylpropyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
CID 119625989
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(2-methylphenyl)acetamide
CID 119260530
methyl (3R)-3-[[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoate
CID 37270139
4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid
CID 119352945
N-(1-amino-4-methylpentan-2-yl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119585603
3-(carbamoylamino)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(2-methylphenyl)propanamide
CID 86980661
(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]propanamide
CID 51872823
3-(carbamoylamino)-3-(2-methylphenyl)-N-(9H-xanthen-9-yl)propanamide
CID 56547355

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride (CID 119525416) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride is Cc1ccccc1C(CC(=O)NCC(N)c1ccc(C(C)C)cc1)NC(N)=O.Cl.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride?
The InChIKey is HBBCITGRDFCTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.ClH/c1-14(2)16-8-10-17(11-9-16)19(23)13-25-21(27)12-20(26-22(24)28)18-7-5-4-6-15(18)3;/h4-11,14,19-20H,12-13,23H2,1-3H3,(H,25,27)(H3,24,26,28);1H.
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride is sourced from PubChem (CID 119525416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).