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

C27H38N4O2 — CID 42756097

IUPACN-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
SMILESCCC(C(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCN(CC)CC)c1)c1ccccc1
InChIInChI=1S/C27H38N4O2/c1-4-23(21-12-8-7-9-13-21)27(33)29-22-14-15-25(31-17-10-11-18-31)24(20-22)26(32)28-16-19-30(5-2)6-3/h7-9,12-15,20,23H,4-6,10-11,16-19H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyDEANTLPNLQHUBD-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.49
Rot. Bonds11

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

N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide (PubChem CID 42756097) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
PubChem CID42756097
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC NameN-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
SMILESCCC(C(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCN(CC)CC)c1)c1ccccc1
InChIInChI=1S/C27H38N4O2/c1-4-23(21-12-8-7-9-13-21)27(33)29-22-14-15-25(31-17-10-11-18-31)24(20-22)26(32)28-16-19-30(5-2)6-3/h7-9,12-15,20,23H,4-6,10-11,16-19H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyDEANTLPNLQHUBD-UHFFFAOYSA-N
XLogP4.49
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42757207
N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42751052
N-cyclopropyl-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1066233
N-[2-(diethylamino)ethyl]-5-[(4-phenylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 42756099
N-[2-(diethylamino)ethyl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42756110
5-(cyclopropanecarbonylamino)-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 42756085
5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 42660921
5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 42755847
N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1055116
N-[2-(diethylamino)ethyl]-5-[(2-methoxybenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 42755681
N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 4566951
N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide
CID 42756086

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide (CID 42756097) is N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide is CCC(C(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCN(CC)CC)c1)c1ccccc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is DEANTLPNLQHUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-4-23(21-12-8-7-9-13-21)27(33)29-22-14-15-25(31-17-10-11-18-31)24(20-22)26(32)28-16-19-30(5-2)6-3/h7-9,12-15,20,23H,4-6,10-11,16-19H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide?
N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 450.63 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 42756097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).