4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide

C23H35N5O3 — CID 30886196

IUPAC4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)CN1CCCN(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)CC1
InChIInChI=1S/C23H35N5O3/c1-23(2,3)26-20(29)16-27-11-4-12-28(14-13-27)22(31)24-15-17-5-9-19(10-6-17)25-21(30)18-7-8-18/h5-6,9-10,18H,4,7-8,11-16H2,1-3H3,(H,24,31)(H,25,30)(H,26,29)
InChIKeyQVLJTHZYDYRTEZ-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.17
Rot. Bonds6

About 4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide

4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 30886196) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID30886196
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Name4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)CN1CCCN(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)CC1
InChIInChI=1S/C23H35N5O3/c1-23(2,3)26-20(29)16-27-11-4-12-28(14-13-27)22(31)24-15-17-5-9-19(10-6-17)25-21(30)18-7-8-18/h5-6,9-10,18H,4,7-8,11-16H2,1-3H3,(H,24,31)(H,25,30)(H,26,29)
InChIKeyQVLJTHZYDYRTEZ-UHFFFAOYSA-N
XLogP2.17
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561480
N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
CID 9213736
N-tert-butyl-4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 42678676
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561515
4-N-(4-methylphenyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148158
4-[2-(tert-butylamino)-2-oxoethyl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 24528511
N-benzyl-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 137341250
1-[2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 170153363
methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
CID 18280729
2-(azepan-1-yl)-N-tert-butylacetamide
CID 18877375
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 9131152
N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42675412

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide (CID 30886196) is 4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)CN1CCCN(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)CC1.
What is the InChIKey of 4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is QVLJTHZYDYRTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-23(2,3)26-20(29)16-27-11-4-12-28(14-13-27)22(31)24-15-17-5-9-19(10-6-17)25-21(30)18-7-8-18/h5-6,9-10,18H,4,7-8,11-16H2,1-3H3,(H,24,31)(H,25,30)(H,26,29).
What are the key properties of 4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide?
4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 30886196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).