N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

C26H37N5O3 — CID 4566951

IUPACN-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCCOc1ccccc1NC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCN(CC)CC)c1
InChIInChI=1S/C26H37N5O3/c1-4-30(5-2)18-15-27-25(32)21-19-20(13-14-23(21)31-16-9-10-17-31)28-26(33)29-22-11-7-8-12-24(22)34-6-3/h7-8,11-14,19H,4-6,9-10,15-18H2,1-3H3,(H,27,32)(H2,28,29,33)
InChIKeyDMNSUUIADXBWNY-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.40
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (PubChem CID 4566951) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
PubChem CID4566951
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC NameN-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCCOc1ccccc1NC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCN(CC)CC)c1
InChIInChI=1S/C26H37N5O3/c1-4-30(5-2)18-15-27-25(32)21-19-20(13-14-23(21)31-16-9-10-17-31)28-26(33)29-22-11-7-8-12-24(22)34-6-3/h7-8,11-14,19H,4-6,9-10,15-18H2,1-3H3,(H,27,32)(H2,28,29,33)
InChIKeyDMNSUUIADXBWNY-UHFFFAOYSA-N
XLogP4.40
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3323472
5-[(2-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 4643884
N-cyclopropyl-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065611
N-[2-(diethylamino)ethyl]-5-[(2-methoxybenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 42755681
5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 42660921
N-(3-ethoxypropyl)-5-[(2-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3883995
N-[2-(diethylamino)ethyl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42756110
5-(cyclopropanecarbonylamino)-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 42756085
N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(3-methylphenyl)carbamoylamino]benzamide
CID 42661965
N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42756097
N-[2-(diethylamino)ethyl]-5-[(4-phenylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 42756099
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
CID 3500205

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (CID 4566951) is N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is CCOc1ccccc1NC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCN(CC)CC)c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is DMNSUUIADXBWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-4-30(5-2)18-15-27-25(32)21-19-20(13-14-23(21)31-16-9-10-17-31)28-26(33)29-22-11-7-8-12-24(22)34-6-3/h7-8,11-14,19H,4-6,9-10,15-18H2,1-3H3,(H,27,32)(H2,28,29,33).
What are the key properties of N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 467.61 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 4566951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).