N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C17H27ClN4O — CID 111319840

IUPACN-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN4O/c1-12(13-6-8-14(18)9-7-13)22-16(19-5)21-11-10-20-15(23)17(2,3)4/h6-9,12H,10-11H2,1-5H3,(H,20,23)(H2,19,21,22)
InChIKeyLUHWXOIDCPPQRJ-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.73
Rot. Bonds5

About N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111319840) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111319840
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC NameN-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN4O/c1-12(13-6-8-14(18)9-7-13)22-16(19-5)21-11-10-20-15(23)17(2,3)4/h6-9,12H,10-11H2,1-5H3,(H,20,23)(H2,19,21,22)
InChIKeyLUHWXOIDCPPQRJ-UHFFFAOYSA-N
XLogP2.73
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949000
2-chloro-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110949128
4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111124785
N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111198153
N-[2-(4-chloroanilino)ethyl]-2,2-dimethylpropanamide
CID 102485027
1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111319831
2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111403927
N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111298621
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-ethylurea
CID 94700038
2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111660160

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111319840) is N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is C/N=C(\NCCNC(=O)C(C)(C)C)NC(C)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is LUHWXOIDCPPQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-12(13-6-8-14(18)9-7-13)22-16(19-5)21-11-10-20-15(23)17(2,3)4/h6-9,12H,10-11H2,1-5H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 338.88 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111319840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).