N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide

C21H32N4O3 — CID 59143459

IUPACN-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCCC(C)c1ccc(NC(=O)N2CCCN(C(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C21H32N4O3/c1-3-17(2)18-5-7-19(8-6-18)22-20(26)23-9-4-10-24(12-11-23)21(27)25-13-15-28-16-14-25/h5-8,17H,3-4,9-16H2,1-2H3,(H,22,26)
InChIKeyMKDVGVLYNLKAJX-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.19
Rot. Bonds3

About N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide

N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 59143459) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID59143459
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC NameN-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCCC(C)c1ccc(NC(=O)N2CCCN(C(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C21H32N4O3/c1-3-17(2)18-5-7-19(8-6-18)22-20(26)23-9-4-10-24(12-11-23)21(27)25-13-15-28-16-14-25/h5-8,17H,3-4,9-16H2,1-2H3,(H,22,26)
InChIKeyMKDVGVLYNLKAJX-UHFFFAOYSA-N
XLogP3.19
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2S)-butan-2-yl]phenyl]-4-phenylpiperazine-1-carboxamide
CID 40635402
N-[4-[1-(methylamino)ethyl]phenyl]morpholine-4-carboxamide
CID 61341444
N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 59143410
N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide
CID 59143361
N-(4-butan-2-ylphenyl)-4-(5-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 159063682
2-(azocan-1-yl)-2-[4-(morpholine-4-carbonylamino)phenyl]acetic acid
CID 72863317
N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 19629642
N-[4-[1-(methylamino)ethyl]phenyl]pyrrolidine-1-carboxamide
CID 61339985
N-[4-[(4-ethylphenyl)carbamoyl]phenyl]morpholine-4-carboxamide
CID 110178513
N-[4-(propylaminomethyl)phenyl]morpholine-4-carboxamide
CID 106911473
N-[4-(methylcarbamoyl)phenyl]morpholine-4-carboxamide
CID 47033018
N-[4-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl-propylamino]propyl]phenyl]morpholine-4-carboxamide;hydrochloride
CID 18352743

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide (CID 59143459) is N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide is CCC(C)c1ccc(NC(=O)N2CCCN(C(=O)N3CCOCC3)CC2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is MKDVGVLYNLKAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-3-17(2)18-5-7-19(8-6-18)22-20(26)23-9-4-10-24(12-11-23)21(27)25-13-15-28-16-14-25/h5-8,17H,3-4,9-16H2,1-2H3,(H,22,26).
What are the key properties of N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide?
N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 59143459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).