(1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C21H33N3O2 — CID 24996015

IUPAC(1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1C(=O)NCCN(C(=O)CN)c1ccccc1
InChIInChI=1S/C21H33N3O2/c1-15(2)18-10-9-16(3)13-19(18)21(26)23-11-12-24(20(25)14-22)17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14,22H2,1-3H3,(H,23,26)/t16-,18+,19+/m0/s1
InChIKeyXZZLXFFDKBFNLF-QXAKKESOSA-N
MW359.51 g/mol
LogP2.80
Rot. Bonds7

About (1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

(1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 24996015) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID24996015
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name(1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1C(=O)NCCN(C(=O)CN)c1ccccc1
InChIInChI=1S/C21H33N3O2/c1-15(2)18-10-9-16(3)13-19(18)21(26)23-11-12-24(20(25)14-22)17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14,22H2,1-3H3,(H,23,26)/t16-,18+,19+/m0/s1
InChIKeyXZZLXFFDKBFNLF-QXAKKESOSA-N
XLogP2.80
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 24996015) is (1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is CC(C)[C@H]1CC[C@H](C)C[C@H]1C(=O)NCCN(C(=O)CN)c1ccccc1.
What is the InChIKey of (1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is XZZLXFFDKBFNLF-QXAKKESOSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-15(2)18-10-9-16(3)13-19(18)21(26)23-11-12-24(20(25)14-22)17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14,22H2,1-3H3,(H,23,26)/t16-,18+,19+/m0/s1.
What are the key properties of (1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
(1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 359.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-N-[2-(N-(2-aminoacetyl)anilino)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 24996015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).