N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide

C20H38N4O2 — CID 38027404

IUPACN-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
SMILESCCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]1C(C)C
InChIInChI=1S/C20H38N4O2/c1-7-21-20(26)23-13-17-10-15(4)16(11-18(17)14(2)3)12-19(25)22-8-9-24(5)6/h10,14,16-18H,7-9,11-13H2,1-6H3,(H,22,25)(H2,21,23,26)/t16-,17-,18-/m0/s1
InChIKeyNKCPVLNVIPRTEW-BZSNNMDCSA-N
MW366.55 g/mol
LogP2.23
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide

N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide (PubChem CID 38027404) has the molecular formula C20H38N4O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
PubChem CID38027404
Molecular FormulaC20H38N4O2
Molecular Weight366.55 g/mol
Exact Mass366.30
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
SMILESCCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]1C(C)C
InChIInChI=1S/C20H38N4O2/c1-7-21-20(26)23-13-17-10-15(4)16(11-18(17)14(2)3)12-19(25)22-8-9-24(5)6/h10,14,16-18H,7-9,11-13H2,1-6H3,(H,22,25)(H2,21,23,26)/t16-,17-,18-/m0/s1
InChIKeyNKCPVLNVIPRTEW-BZSNNMDCSA-N
XLogP2.23
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide (CID 38027404) is N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide is CCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]1C(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
The InChIKey is NKCPVLNVIPRTEW-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H38N4O2/c1-7-21-20(26)23-13-17-10-15(4)16(11-18(17)14(2)3)12-19(25)22-8-9-24(5)6/h10,14,16-18H,7-9,11-13H2,1-6H3,(H,22,25)(H2,21,23,26)/t16-,17-,18-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide?
N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide has a molecular weight of 366.55 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 38027404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).