N-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide

C26H37ClN4O3 — CID 126583020

IUPACN-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide
SMILESC=CN(CCCC(=O)N1CCCC1)c1cc(CN(C(=O)C2CNCCO2)C2CC2)ccc1CCl
InChIInChI=1S/C26H37ClN4O3/c1-2-29(14-5-6-25(32)30-12-3-4-13-30)23-16-20(7-8-21(23)17-27)19-31(22-9-10-22)26(33)24-18-28-11-15-34-24/h2,7-8,16,22,24,28H,1,3-6,9-15,17-19H2
InChIKeyYOWNCHQJZNVUCU-UHFFFAOYSA-N
MW489.06 g/mol
LogP3.26
Rot. Bonds11

About N-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide

N-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide (PubChem CID 126583020) has the molecular formula C26H37ClN4O3 and a molecular weight of 489.06 g/mol. Its IUPAC name is N-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide
PubChem CID126583020
Molecular FormulaC26H37ClN4O3
Molecular Weight489.06 g/mol
Exact Mass488.26
IUPAC NameN-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide
SMILESC=CN(CCCC(=O)N1CCCC1)c1cc(CN(C(=O)C2CNCCO2)C2CC2)ccc1CCl
InChIInChI=1S/C26H37ClN4O3/c1-2-29(14-5-6-25(32)30-12-3-4-13-30)23-16-20(7-8-21(23)17-27)19-31(22-9-10-22)26(33)24-18-28-11-15-34-24/h2,7-8,16,22,24,28H,1,3-6,9-15,17-19H2
InChIKeyYOWNCHQJZNVUCU-UHFFFAOYSA-N
XLogP3.26
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.06
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxamide;hydrochloride
CID 119715128
methyl N-[3-[3-chloro-6-[[cyclopropyl(morpholine-2-carbonyl)amino]methyl]-2,3-dihydroindol-1-yl]propyl]carbamate
CID 89026730
(2R)-N-cyclopropyl-N-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]morpholine-2-carboxamide
CID 59494191
N-[[4-chloro-1-(3-methoxypropyl)indazol-6-yl]methyl]-N-cyclopropylmorpholine-2-carboxamide
CID 59494659
N-(1-benzoylpiperidin-4-yl)-N-propylmorpholine-2-carboxamide
CID 119762655
N-[(5-bromo-2-ethoxyphenyl)methyl]-N-cyclopropylmorpholine-2-carboxamide
CID 119776320
N-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119740768
N-cyclopentyl-N-[(2-methoxyphenyl)methyl]morpholine-2-carboxamide;hydrochloride
CID 154909292
N-cyclopropyl-N-(3-methylbutyl)morpholine-2-carboxamide;hydrochloride
CID 119728977
(2R)-N-cyclopropyl-N-[[3-(3-methoxypropoxy)-5-phenylmethoxyphenyl]methyl]morpholine-2-carboxamide;hydrochloride
CID 67543478
(2S)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]morpholine-2-carboxamide
CID 124685793
N-[(4-chlorophenyl)methyl]-N-pentylmorpholine-2-carboxamide
CID 119688888

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide?
The IUPAC name of N-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide (CID 126583020) is N-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide.
What is the SMILES notation for N-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide?
The canonical SMILES for N-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide is C=CN(CCCC(=O)N1CCCC1)c1cc(CN(C(=O)C2CNCCO2)C2CC2)ccc1CCl.
What is the InChIKey of N-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide?
The InChIKey is YOWNCHQJZNVUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4O3/c1-2-29(14-5-6-25(32)30-12-3-4-13-30)23-16-20(7-8-21(23)17-27)19-31(22-9-10-22)26(33)24-18-28-11-15-34-24/h2,7-8,16,22,24,28H,1,3-6,9-15,17-19H2.
What are the key properties of N-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide?
N-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide has a molecular weight of 489.06 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)-3-[ethenyl-(4-oxo-4-pyrrolidin-1-ylbutyl)amino]phenyl]methyl]-N-cyclopropylmorpholine-2-carboxamide is sourced from PubChem (CID 126583020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).