N-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide

C21H41N5O2 — CID 90760378

IUPACN-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide
SMILESCCC(C)NC(=O)N1CCN(C(=O)C2CN(C(C)(C)C)CCC(C)(C)N2)CC1
InChIInChI=1S/C21H41N5O2/c1-8-16(2)22-19(28)25-13-11-24(12-14-25)18(27)17-15-26(20(3,4)5)10-9-21(6,7)23-17/h16-17,23H,8-15H2,1-7H3,(H,22,28)
InChIKeyJAEMBDCCSNBJSM-UHFFFAOYSA-N
MW395.59 g/mol
LogP1.88
Rot. Bonds3

About N-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide

N-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide (PubChem CID 90760378) has the molecular formula C21H41N5O2 and a molecular weight of 395.59 g/mol. Its IUPAC name is N-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide
PubChem CID90760378
Molecular FormulaC21H41N5O2
Molecular Weight395.59 g/mol
Exact Mass395.33
IUPAC NameN-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide
SMILESCCC(C)NC(=O)N1CCN(C(=O)C2CN(C(C)(C)C)CCC(C)(C)N2)CC1
InChIInChI=1S/C21H41N5O2/c1-8-16(2)22-19(28)25-13-11-24(12-14-25)18(27)17-15-26(20(3,4)5)10-9-21(6,7)23-17/h16-17,23H,8-15H2,1-7H3,(H,22,28)
InChIKeyJAEMBDCCSNBJSM-UHFFFAOYSA-N
XLogP1.88
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide (CID 90760378) is N-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide is CCC(C)NC(=O)N1CCN(C(=O)C2CN(C(C)(C)C)CCC(C)(C)N2)CC1.
What is the InChIKey of N-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide?
The InChIKey is JAEMBDCCSNBJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O2/c1-8-16(2)22-19(28)25-13-11-24(12-14-25)18(27)17-15-26(20(3,4)5)10-9-21(6,7)23-17/h16-17,23H,8-15H2,1-7H3,(H,22,28).
What are the key properties of N-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide?
N-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide has a molecular weight of 395.59 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(4-tert-butyl-7,7-dimethyl-1,4-diazepane-2-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 90760378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).