N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide

C24H30ClN7O — CID 118732057

IUPACN-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide
SMILESCC(C)(C)n1nnc([C@H](CCC/N=C(/N)CCl)NC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C24H30ClN7O/c1-24(2,3)32-30-22(29-31-32)20(10-7-15-27-21(26)16-25)28-23(33)19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,11-14,20H,7,10,15-16H2,1-3H3,(H2,26,27)(H,28,33)/t20-/m0/s1
InChIKeyDIOMRRQEFJDBMC-FQEVSTJZSA-N
MW468.01 g/mol
LogP3.94
Rot. Bonds9

About N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide

N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide (PubChem CID 118732057) has the molecular formula C24H30ClN7O and a molecular weight of 468.01 g/mol. Its IUPAC name is N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide
PubChem CID118732057
Molecular FormulaC24H30ClN7O
Molecular Weight468.01 g/mol
Exact Mass467.22
IUPAC NameN-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide
SMILESCC(C)(C)n1nnc([C@H](CCC/N=C(/N)CCl)NC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C24H30ClN7O/c1-24(2,3)32-30-22(29-31-32)20(10-7-15-27-21(26)16-25)28-23(33)19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,11-14,20H,7,10,15-16H2,1-3H3,(H2,26,27)(H,28,33)/t20-/m0/s1
InChIKeyDIOMRRQEFJDBMC-FQEVSTJZSA-N
XLogP3.94
TPSA111.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.01
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide?
The IUPAC name of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide (CID 118732057) is N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide?
The canonical SMILES for N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide is CC(C)(C)n1nnc([C@H](CCC/N=C(/N)CCl)NC(=O)c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide?
The InChIKey is DIOMRRQEFJDBMC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30ClN7O/c1-24(2,3)32-30-22(29-31-32)20(10-7-15-27-21(26)16-25)28-23(33)19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,11-14,20H,7,10,15-16H2,1-3H3,(H2,26,27)(H,28,33)/t20-/m0/s1.
What are the key properties of N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide?
N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide has a molecular weight of 468.01 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(2-tert-butyltetrazol-5-yl)butyl]-4-phenylbenzamide is sourced from PubChem (CID 118732057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).