2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid

C14H22ClN3O2 — CID 126720812

IUPAC2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid
SMILESCN(C)CCN(CCNC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O2/c1-17(2)9-10-18(8-7-16-14(19)20)11-12-3-5-13(15)6-4-12/h3-6,16H,7-11H2,1-2H3,(H,19,20)
InChIKeyDIDQTCKNQNUJCK-UHFFFAOYSA-N
MW299.80 g/mol
LogP1.97
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid

2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid (PubChem CID 126720812) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid
PubChem CID126720812
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid
SMILESCN(C)CCN(CCNC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O2/c1-17(2)9-10-18(8-7-16-14(19)20)11-12-3-5-13(15)6-4-12/h3-6,16H,7-11H2,1-2H3,(H,19,20)
InChIKeyDIDQTCKNQNUJCK-UHFFFAOYSA-N
XLogP1.97
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[(4-chlorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine;oxalic acid
CID 2845951
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42829332
1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea
CID 86862868
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
2-(dimethylamino)ethylcarbamic acid;hydrochloride
CID 118321795
2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide
CID 101069905
N'-[(4-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]oxamide
CID 44995823
1-[2-(4-chlorophenyl)ethyl]-3-[3-(dimethylamino)propyl]urea
CID 108891914
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
2-N-[2-(4-chlorophenyl)ethyl]-1-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133673

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid (CID 126720812) is 2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid is CN(C)CCN(CCNC(=O)O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid?
The InChIKey is DIDQTCKNQNUJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-17(2)9-10-18(8-7-16-14(19)20)11-12-3-5-13(15)6-4-12/h3-6,16H,7-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid?
2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid has a molecular weight of 299.80 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid is sourced from PubChem (CID 126720812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).