(1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide

C12H22ClN3O2 — CID 89193033

IUPAC(1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide
SMILESCC1CCC[C@@H](C(N)=O)C1NC(=O)N(C)CCCl
InChIInChI=1S/C12H22ClN3O2/c1-8-4-3-5-9(11(14)17)10(8)15-12(18)16(2)7-6-13/h8-10H,3-7H2,1-2H3,(H2,14,17)(H,15,18)/t8?,9-,10?/m1/s1
InChIKeyAQWHUAUDJCMMND-HWOCKDDLSA-N
MW275.78 g/mol
LogP1.16
Rot. Bonds4

About (1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide

(1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide (PubChem CID 89193033) has the molecular formula C12H22ClN3O2 and a molecular weight of 275.78 g/mol. Its IUPAC name is (1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide
PubChem CID89193033
Molecular FormulaC12H22ClN3O2
Molecular Weight275.78 g/mol
Exact Mass275.14
IUPAC Name(1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide
SMILESCC1CCC[C@@H](C(N)=O)C1NC(=O)N(C)CCCl
InChIInChI=1S/C12H22ClN3O2/c1-8-4-3-5-9(11(14)17)10(8)15-12(18)16(2)7-6-13/h8-10H,3-7H2,1-2H3,(H2,14,17)(H,15,18)/t8?,9-,10?/m1/s1
InChIKeyAQWHUAUDJCMMND-HWOCKDDLSA-N
XLogP1.16
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide?
The IUPAC name of (1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide (CID 89193033) is (1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for (1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide is CC1CCC[C@@H](C(N)=O)C1NC(=O)N(C)CCCl.
What is the InChIKey of (1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide?
The InChIKey is AQWHUAUDJCMMND-HWOCKDDLSA-N. The full InChI is InChI=1S/C12H22ClN3O2/c1-8-4-3-5-9(11(14)17)10(8)15-12(18)16(2)7-6-13/h8-10H,3-7H2,1-2H3,(H2,14,17)(H,15,18)/t8?,9-,10?/m1/s1.
What are the key properties of (1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide?
(1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide has a molecular weight of 275.78 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[2-chloroethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 89193033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).