tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate

C31H39Cl2N3O3 — CID 22054682

IUPACtert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate
SMILESCN(C)CCC(CN(CCCNC(=O)OC(C)(C)C)C(=O)c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H39Cl2N3O3/c1-31(2,3)39-30(38)34-17-9-18-36(29(37)26-13-8-11-22-10-6-7-12-25(22)26)21-24(16-19-35(4)5)23-14-15-27(32)28(33)20-23/h6-8,10-15,20,24H,9,16-19,21H2,1-5H3,(H,34,38)
InChIKeyDGZKHRYQQMQSLD-UHFFFAOYSA-N
MW572.58 g/mol
LogP7.24
Rot. Bonds11

About tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate

tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate (PubChem CID 22054682) has the molecular formula C31H39Cl2N3O3 and a molecular weight of 572.58 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate
PubChem CID22054682
Molecular FormulaC31H39Cl2N3O3
Molecular Weight572.58 g/mol
Exact Mass571.24
IUPAC Nametert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate
SMILESCN(C)CCC(CN(CCCNC(=O)OC(C)(C)C)C(=O)c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H39Cl2N3O3/c1-31(2,3)39-30(38)34-17-9-18-36(29(37)26-13-8-11-22-10-6-7-12-25(22)26)21-24(16-19-35(4)5)23-14-15-27(32)28(33)20-23/h6-8,10-15,20,24H,9,16-19,21H2,1-5H3,(H,34,38)
InChIKeyDGZKHRYQQMQSLD-UHFFFAOYSA-N
XLogP7.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate with MolForge

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Related Compounds

N-(3-aminopropyl)-N-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]naphthalene-1-carboxamide
CID 58649635
tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate
CID 68882033
tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate
CID 57151426
tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11489722
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide
CID 22942311
tert-butyl N-[4-(acridin-9-ylamino)butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10963962
N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide
CID 18392632
8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-yloctanoic acid
CID 90182349
tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 146388370
tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate
CID 11385381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate (CID 22054682) is tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate is CN(C)CCC(CN(CCCNC(=O)OC(C)(C)C)C(=O)c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate?
The InChIKey is DGZKHRYQQMQSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N3O3/c1-31(2,3)39-30(38)34-17-9-18-36(29(37)26-13-8-11-22-10-6-7-12-25(22)26)21-24(16-19-35(4)5)23-14-15-27(32)28(33)20-23/h6-8,10-15,20,24H,9,16-19,21H2,1-5H3,(H,34,38).
What are the key properties of tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate?
tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate has a molecular weight of 572.58 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-(naphthalene-1-carbonyl)amino]propyl]carbamate is sourced from PubChem (CID 22054682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).