N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

C26H37N5O3 — CID 3323472

IUPACN-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCCOc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCCN(CC)CC)c2)cc1
InChIInChI=1S/C26H37N5O3/c1-4-30(5-2)18-15-27-25(32)23-19-21(11-14-24(23)31-16-7-8-17-31)29-26(33)28-20-9-12-22(13-10-20)34-6-3/h9-14,19H,4-8,15-18H2,1-3H3,(H,27,32)(H2,28,29,33)
InChIKeyCRQAMHASWZYRDS-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.40
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (PubChem CID 3323472) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
PubChem CID3323472
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC NameN-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCCOc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCCN(CC)CC)c2)cc1
InChIInChI=1S/C26H37N5O3/c1-4-30(5-2)18-15-27-25(32)23-19-21(11-14-24(23)31-16-7-8-17-31)29-26(33)28-20-9-12-22(13-10-20)34-6-3/h9-14,19H,4-8,15-18H2,1-3H3,(H,27,32)(H2,28,29,33)
InChIKeyCRQAMHASWZYRDS-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-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 4566951
5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 42660921
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]-5-(3,3-dimethylbutanoylamino)-2-piperidin-1-ylbenzamide
CID 4538451
N-[2-(diethylamino)ethyl]-5-[(2-methoxybenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 42755681
N-[2-(diethylamino)ethyl]-5-[(4-phenylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 42756099
N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide
CID 42756086
N-[2-(diethylamino)ethyl]-2-piperidin-1-yl-5-(tetradecanoylamino)benzamide
CID 42755679
N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42756097
5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 93099771
ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 4285590

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (CID 3323472) is N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is CCOc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCCN(CC)CC)c2)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is CRQAMHASWZYRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-4-30(5-2)18-15-27-25(32)23-19-21(11-14-24(23)31-16-7-8-17-31)29-26(33)28-20-9-12-22(13-10-20)34-6-3/h9-14,19H,4-8,15-18H2,1-3H3,(H,27,32)(H2,28,29,33).
What are the key properties of N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
N-[2-(diethylamino)ethyl]-5-[(4-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-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3323472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).