N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide

C27H35N3O3 — CID 42852829

IUPACN-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide
SMILESCc1ccc(CN(C(=O)C2CC2)c2ccc(CC(=O)NCCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C27H35N3O3/c1-21-3-5-23(6-4-21)20-30(27(32)24-9-10-24)25-11-7-22(8-12-25)19-26(31)28-13-2-14-29-15-17-33-18-16-29/h3-8,11-12,24H,2,9-10,13-20H2,1H3,(H,28,31)
InChIKeyPYJXSHXCYJPJCN-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.32
Rot. Bonds10

About N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide

N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide (PubChem CID 42852829) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide
PubChem CID42852829
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide
SMILESCc1ccc(CN(C(=O)C2CC2)c2ccc(CC(=O)NCCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C27H35N3O3/c1-21-3-5-23(6-4-21)20-30(27(32)24-9-10-24)25-11-7-22(8-12-25)19-26(31)28-13-2-14-29-15-17-33-18-16-29/h3-8,11-12,24H,2,9-10,13-20H2,1H3,(H,28,31)
InChIKeyPYJXSHXCYJPJCN-UHFFFAOYSA-N
XLogP3.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopentanecarboxamide
CID 83289075
N-(3-morpholin-4-ylpropyl)-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide
CID 46046898
2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 42852963
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 42856764
2-[(4-methylphenyl)methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 2987188
N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 46056998
2-(4-methylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119164452
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 46046353
2-(5-methyl-1-benzofuran-3-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 18872336
3-[4-(dimethylamino)phenyl]-N-(4-morpholin-4-ylbutyl)propanamide
CID 110441108
N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 110766797
N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 46057025

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide (CID 42852829) is N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide is Cc1ccc(CN(C(=O)C2CC2)c2ccc(CC(=O)NCCCN3CCOCC3)cc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is PYJXSHXCYJPJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-21-3-5-23(6-4-21)20-30(27(32)24-9-10-24)25-11-7-22(8-12-25)19-26(31)28-13-2-14-29-15-17-33-18-16-29/h3-8,11-12,24H,2,9-10,13-20H2,1H3,(H,28,31).
What are the key properties of N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide?
N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 42852829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).