N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide

C25H39N5O3 — CID 42675412

IUPACN-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)C2CC2)ccc1N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C25H39N5O3/c1-6-28(7-2)23(32)20-17-19(26-22(31)18-9-10-18)11-12-21(20)29-13-8-14-30(16-15-29)24(33)27-25(3,4)5/h11-12,17-18H,6-10,13-16H2,1-5H3,(H,26,31)(H,27,33)
InChIKeyWDMDMQXMQUFQJZ-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.54
Rot. Bonds6

About N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide

N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 42675412) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID42675412
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC NameN-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)C2CC2)ccc1N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C25H39N5O3/c1-6-28(7-2)23(32)20-17-19(26-22(31)18-9-10-18)11-12-21(20)29-13-8-14-30(16-15-29)24(33)27-25(3,4)5/h11-12,17-18H,6-10,13-16H2,1-5H3,(H,26,31)(H,27,33)
InChIKeyWDMDMQXMQUFQJZ-UHFFFAOYSA-N
XLogP3.54
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(cyclopropanecarbonylamino)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 771581
4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42675434
2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(cyclopentanecarbonylamino)-N,N-diethylbenzamide
CID 42676118
4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42673291
N-tert-butyl-4-[4-[(4-chlorobenzoyl)amino]-2-(diethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 42673259
N-tert-butyl-4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 42678676
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42673096
N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
CID 42673256
5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 42675249
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673121
5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675297

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide (CID 42675412) is N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide is CCN(CC)C(=O)c1cc(NC(=O)C2CC2)ccc1N1CCCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is WDMDMQXMQUFQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-6-28(7-2)23(32)20-17-19(26-22(31)18-9-10-18)11-12-21(20)29-13-8-14-30(16-15-29)24(33)27-25(3,4)5/h11-12,17-18H,6-10,13-16H2,1-5H3,(H,26,31)(H,27,33).
What are the key properties of N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42675412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).