butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate

C27H32N4O3 — CID 173277310

IUPACbutyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCCCC)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3C)cc2)cc1
InChIInChI=1S/C27H32N4O3/c1-3-4-19-34-27(33)30-25(28)22-13-15-24(16-14-22)29-17-5-8-21-9-11-23(12-10-21)26(32)31-18-6-7-20(31)2/h9-16,20,29H,3-4,6-7,17-19H2,1-2H3,(H2,28,30,33)
InChIKeyBDSLOAXHRHQDOB-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.63
Rot. Bonds7

About butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate

butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate (PubChem CID 173277310) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
PubChem CID173277310
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Namebutyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCCCC)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3C)cc2)cc1
InChIInChI=1S/C27H32N4O3/c1-3-4-19-34-27(33)30-25(28)22-13-15-24(16-14-22)29-17-5-8-21-9-11-23(12-10-21)26(32)31-18-6-7-20(31)2/h9-16,20,29H,3-4,6-7,17-19H2,1-2H3,(H2,28,30,33)
InChIKeyBDSLOAXHRHQDOB-UHFFFAOYSA-N
XLogP4.63
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173277542
butyl N-[amino-[4-[3-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 57276228
tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18405010
tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173270595
[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882900
pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate
CID 140533079
(2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
CID 24640330
4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid
CID 122033520
[4-[4-(3-chloropropoxy)phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18354764
ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 173277499
3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid
CID 18405071
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate?
The IUPAC name of butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate (CID 173277310) is butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate.
What is the SMILES notation for butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate?
The canonical SMILES for butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCCCC)c1ccc(NCC#Cc2ccc(C(=O)N3CCCC3C)cc2)cc1.
What is the InChIKey of butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate?
The InChIKey is BDSLOAXHRHQDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-3-4-19-34-27(33)30-25(28)22-13-15-24(16-14-22)29-17-5-8-21-9-11-23(12-10-21)26(32)31-18-6-7-20(31)2/h9-16,20,29H,3-4,6-7,17-19H2,1-2H3,(H2,28,30,33).
What are the key properties of butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate?
butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate has a molecular weight of 460.58 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173277310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).