methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate

C20H29N5O5 — CID 23769211

IUPACmethyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)OC)CC1
InChIInChI=1S/C20H29N5O5/c1-29-19(27)22-16-14-15(18(26)24-10-6-21-7-11-24)4-5-17(16)23-8-3-9-25(13-12-23)20(28)30-2/h4-5,14,21H,3,6-13H2,1-2H3,(H,22,27)
InChIKeyZMUNMWBZUCJBEI-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.19
Rot. Bonds3

About methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate

methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 23769211) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate
PubChem CID23769211
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Namemethyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)OC)CC1
InChIInChI=1S/C20H29N5O5/c1-29-19(27)22-16-14-15(18(26)24-10-6-21-7-11-24)4-5-17(16)23-8-3-9-25(13-12-23)20(28)30-2/h4-5,14,21H,3,6-13H2,1-2H3,(H,22,27)
InChIKeyZMUNMWBZUCJBEI-UHFFFAOYSA-N
XLogP1.19
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate
CID 23796609
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate
CID 23877301
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23910354
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856
N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23934497
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
3,3-dimethyl-N-[2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]butanamide
CID 23996089
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 23995738

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate (CID 23769211) is methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate is COC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCCN(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is ZMUNMWBZUCJBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-29-19(27)22-16-14-15(18(26)24-10-6-21-7-11-24)4-5-17(16)23-8-3-9-25(13-12-23)20(28)30-2/h4-5,14,21H,3,6-13H2,1-2H3,(H,22,27).
What are the key properties of methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate?
methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 23769211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).