N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide

C17H25N5O2 — CID 67703253

IUPACN-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide
SMILESCCN1CCCCCC1CNC(=O)c1cc2n[nH]nc2cc1OC
InChIInChI=1S/C17H25N5O2/c1-3-22-8-6-4-5-7-12(22)11-18-17(23)13-9-14-15(20-21-19-14)10-16(13)24-2/h9-10,12H,3-8,11H2,1-2H3,(H,18,23)(H,19,20,21)
InChIKeyMJHPFEIPTWAIQW-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.96
Rot. Bonds5

About N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide

N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide (PubChem CID 67703253) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide
PubChem CID67703253
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC NameN-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide
SMILESCCN1CCCCCC1CNC(=O)c1cc2n[nH]nc2cc1OC
InChIInChI=1S/C17H25N5O2/c1-3-22-8-6-4-5-7-12(22)11-18-17(23)13-9-14-15(20-21-19-14)10-16(13)24-2/h9-10,12H,3-8,11H2,1-2H3,(H,18,23)(H,19,20,21)
InChIKeyMJHPFEIPTWAIQW-UHFFFAOYSA-N
XLogP1.96
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-methoxy-2H-benzotriazole-5-carboxamide
CID 92973518
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methoxy-3H-benzotriazole-5-carboxamide
CID 135624031
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(methanesulfonamido)-2,4-dimethoxybenzamide
CID 12848761
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 42589509
6-methoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]-3H-benzotriazole-5-carboxamide
CID 135565276
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-propylbenzamide
CID 15167693
N-[(1-ethylpyrrolidin-2-yl)methyl]-7-iodo-3-methoxynaphthalene-2-carboxamide
CID 14528112
4-(dimethylamino)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-(propanoylamino)benzamide
CID 1379333
4-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide;hydrochloride
CID 77108201
4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 134543671
4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 165341550

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide (CID 67703253) is N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide is CCN1CCCCCC1CNC(=O)c1cc2n[nH]nc2cc1OC.
What is the InChIKey of N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide?
The InChIKey is MJHPFEIPTWAIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-3-22-8-6-4-5-7-12(22)11-18-17(23)13-9-14-15(20-21-19-14)10-16(13)24-2/h9-10,12H,3-8,11H2,1-2H3,(H,18,23)(H,19,20,21).
What are the key properties of N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide?
N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylazepan-2-yl)methyl]-6-methoxy-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 67703253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).