[3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate

C21H27ClN4O3 — CID 91802738

IUPAC[3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OC(CC(N)=O)N(CCN)Cc2ccccc2Cl)cc1
InChIInChI=1S/C21H27ClN4O3/c1-2-15-7-9-17(10-8-15)25-21(28)29-20(13-19(24)27)26(12-11-23)14-16-5-3-4-6-18(16)22/h3-10,20H,2,11-14,23H2,1H3,(H2,24,27)(H,25,28)
InChIKeyLAHOEQCQIUDWKS-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.11
Rot. Bonds10

About [3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate

[3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate (PubChem CID 91802738) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is [3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name[3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate
PubChem CID91802738
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name[3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OC(CC(N)=O)N(CCN)Cc2ccccc2Cl)cc1
InChIInChI=1S/C21H27ClN4O3/c1-2-15-7-9-17(10-8-15)25-21(28)29-20(13-19(24)27)26(12-11-23)14-16-5-3-4-6-18(16)22/h3-10,20H,2,11-14,23H2,1H3,(H2,24,27)(H,25,28)
InChIKeyLAHOEQCQIUDWKS-UHFFFAOYSA-N
XLogP3.11
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate
CID 59778593
1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate
CID 140526673
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]ethyl N-(4-ethylphenyl)carbamate
CID 59778513
[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-naphthalen-2-ylcarbamate
CID 91806238
[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-methyl-1,3,4-thiadiazol-2-yl)carbamate
CID 90762547
[(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate
CID 87761367
[4-amino-1-[(2-chlorophenyl)methylamino]-4-oxobutan-2-yl] N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate
CID 90756818
1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea
CID 42702435
2-[4-[[2-(2-chlorophenyl)acetyl]amino]phenyl]acetamide
CID 39280584
2-N-[(2-chlorophenyl)methyl]-6-N-(4-ethylphenyl)pyridine-2,6-dicarboxamide
CID 109097909
ethyl N-[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl]carbamate
CID 47039627
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750151

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate?
The IUPAC name of [3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate (CID 91802738) is [3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate.
What is the SMILES notation for [3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate?
The canonical SMILES for [3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OC(CC(N)=O)N(CCN)Cc2ccccc2Cl)cc1.
What is the InChIKey of [3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate?
The InChIKey is LAHOEQCQIUDWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-2-15-7-9-17(10-8-15)25-21(28)29-20(13-19(24)27)26(12-11-23)14-16-5-3-4-6-18(16)22/h3-10,20H,2,11-14,23H2,1H3,(H2,24,27)(H,25,28).
What are the key properties of [3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate?
[3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate has a molecular weight of 418.93 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 91802738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).