2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide

C20H23ClN6O2 — CID 154875030

IUPAC2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide
SMILESCC(C)(C)n1nnc(C(=O)NC(CNC(=O)CCl)c2ccc3ccccc3c2)n1
InChIInChI=1S/C20H23ClN6O2/c1-20(2,3)27-25-18(24-26-27)19(29)23-16(12-22-17(28)11-21)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16H,11-12H2,1-3H3,(H,22,28)(H,23,29)
InChIKeyWSQAXUSFBXTSBB-UHFFFAOYSA-N
MW414.90 g/mol
LogP2.41
Rot. Bonds6

About 2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide

2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide (PubChem CID 154875030) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide
PubChem CID154875030
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide
SMILESCC(C)(C)n1nnc(C(=O)NC(CNC(=O)CCl)c2ccc3ccccc3c2)n1
InChIInChI=1S/C20H23ClN6O2/c1-20(2,3)27-25-18(24-26-27)19(29)23-16(12-22-17(28)11-21)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16H,11-12H2,1-3H3,(H,22,28)(H,23,29)
InChIKeyWSQAXUSFBXTSBB-UHFFFAOYSA-N
XLogP2.41
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]-2-(5-methyltetrazol-1-yl)acetamide
CID 154874910
N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide
CID 154875057
tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate
CID 97248440
N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide
CID 167935636
2-ethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 154875331
2-(1-naphthalen-2-ylethylamino)ethylurea
CID 83111282
tert-butyl N-[(2S)-2-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]amino]-2-naphthalen-2-ylethyl]carbamate
CID 97247580
tert-butyl N-[2-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]amino]-2-naphthalen-2-ylethyl]carbamate
CID 75393204
N-(2-hydroxy-2-naphthalen-2-ylethyl)-3-methoxypropanamide
CID 111112240
3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide
CID 154875332
N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]benzamide
CID 58633293
N-[2-[(2-amino-1-naphthalen-2-ylethyl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;hydrochloride
CID 120567986

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide (CID 154875030) is 2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide is CC(C)(C)n1nnc(C(=O)NC(CNC(=O)CCl)c2ccc3ccccc3c2)n1.
What is the InChIKey of 2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide?
The InChIKey is WSQAXUSFBXTSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-20(2,3)27-25-18(24-26-27)19(29)23-16(12-22-17(28)11-21)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16H,11-12H2,1-3H3,(H,22,28)(H,23,29).
What are the key properties of 2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide?
2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide has a molecular weight of 414.90 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide is sourced from PubChem (CID 154875030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).