methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate

C13H17N7O4 — CID 166386173

IUPACmethyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate
SMILESCOC(=O)NCCNC(=O)NNC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C13H17N7O4/c1-24-13(23)15-7-6-14-12(22)18-17-11(21)8-20-10-5-3-2-4-9(10)16-19-20/h2-5H,6-8H2,1H3,(H,15,23)(H,17,21)(H2,14,18,22)
InChIKeyYIPDNQQYRVSBDG-UHFFFAOYSA-N
MW335.32 g/mol
LogP-0.88
Rot. Bonds5

About methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate

methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate (PubChem CID 166386173) has the molecular formula C13H17N7O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate
PubChem CID166386173
Molecular FormulaC13H17N7O4
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Namemethyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate
SMILESCOC(=O)NCCNC(=O)NNC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C13H17N7O4/c1-24-13(23)15-7-6-14-12(22)18-17-11(21)8-20-10-5-3-2-4-9(10)16-19-20/h2-5H,6-8H2,1H3,(H,15,23)(H,17,21)(H2,14,18,22)
InChIKeyYIPDNQQYRVSBDG-UHFFFAOYSA-N
XLogP-0.88
TPSA139.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-N-(3-methoxypropyl)acetamide
CID 35523277
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CID 7504393
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CID 10377301
2-(benzotriazol-1-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 46461924
benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate
CID 159300973
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8627449
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea
CID 848903
5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid
CID 71900117
N-(benzotriazol-1-ylmethyl)propanamide
CID 3767707
methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 645249
1-(benzotriazol-1-yl)-N-methoxymethanamine
CID 130251887
methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate
CID 112752297

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate (CID 166386173) is methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate is COC(=O)NCCNC(=O)NNC(=O)Cn1nnc2ccccc21.
What is the InChIKey of methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate?
The InChIKey is YIPDNQQYRVSBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O4/c1-24-13(23)15-7-6-14-12(22)18-17-11(21)8-20-10-5-3-2-4-9(10)16-19-20/h2-5H,6-8H2,1H3,(H,15,23)(H,17,21)(H2,14,18,22).
What are the key properties of methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate?
methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate has a molecular weight of 335.32 g/mol, XLogP of -0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[[2-(benzotriazol-1-yl)acetyl]amino]carbamoylamino]ethyl]carbamate is sourced from PubChem (CID 166386173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).