N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide

C21H32N4O3 — CID 59143361

IUPACN-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1cccc(NC(=O)N2CCCN(C(=O)N3CCOCC3)CC2)c1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)17-6-4-7-18(16-17)22-19(26)23-8-5-9-24(11-10-23)20(27)25-12-14-28-15-13-25/h4,6-7,16H,5,8-15H2,1-3H3,(H,22,26)
InChIKeySPBBPUQONAAMAU-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.98
Rot. Bonds1

About N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide

N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 59143361) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID59143361
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC NameN-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1cccc(NC(=O)N2CCCN(C(=O)N3CCOCC3)CC2)c1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)17-6-4-7-18(16-17)22-19(26)23-8-5-9-24(11-10-23)20(27)25-12-14-28-15-13-25/h4,6-7,16H,5,8-15H2,1-3H3,(H,22,26)
InChIKeySPBBPUQONAAMAU-UHFFFAOYSA-N
XLogP2.98
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986
N-(3-acetamidophenyl)morpholine-4-carboxamide
CID 3707113
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide
CID 54585837
2-(3-tert-butylanilino)-1-morpholin-4-ylethanone
CID 59090711
N-(4-butan-2-ylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide
CID 59143459
N-(3-formamidophenyl)morpholine-4-carboxamide
CID 168652828
N-[3-(methoxymethyl)phenyl]morpholine-4-carboxamide
CID 34684605
4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23818837
N-[3-(dimethylamino)phenyl]azetidine-1-carboxamide
CID 69092727
3-[3-(morpholine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 115277723
2-[3-(morpholine-4-carbonylamino)phenoxy]acetic acid
CID 61187144
N-[3-[(E)-3-hydroxyprop-1-enyl]phenyl]morpholine-4-carboxamide
CID 67712660

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide (CID 59143361) is N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide is CC(C)(C)c1cccc(NC(=O)N2CCCN(C(=O)N3CCOCC3)CC2)c1.
What is the InChIKey of N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is SPBBPUQONAAMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-21(2,3)17-6-4-7-18(16-17)22-19(26)23-8-5-9-24(11-10-23)20(27)25-12-14-28-15-13-25/h4,6-7,16H,5,8-15H2,1-3H3,(H,22,26).
What are the key properties of N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide?
N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylphenyl)-4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 59143361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).