N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide

C27H38N4O2 — CID 142931734

IUPACN-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1
InChIInChI=1S/C27H38N4O2/c1-26(2)23(27(26,3)4)25(33)29-19-9-7-18(8-10-19)24(32)28-20-11-13-21(14-12-20)31-16-15-22(17-31)30(5)6/h7-14,22-24,28,32H,15-17H2,1-6H3,(H,29,33)
InChIKeyOGWRKQOQBDSRKV-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.55
Rot. Bonds7

About N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide

N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide (PubChem CID 142931734) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
PubChem CID142931734
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC NameN-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1
InChIInChI=1S/C27H38N4O2/c1-26(2)23(27(26,3)4)25(33)29-19-9-7-18(8-10-19)24(32)28-20-11-13-21(14-12-20)31-16-15-22(17-31)30(5)6/h7-14,22-24,28,32H,15-17H2,1-6H3,(H,29,33)
InChIKeyOGWRKQOQBDSRKV-UHFFFAOYSA-N
XLogP4.55
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol
CID 142931129
[4-(3-chloro-4-fluorophenyl)phenyl]-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]methanol
CID 142931448
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523
N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide
CID 142931112
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 58866547
cyclobutyl-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]piperidin-1-yl]methanone
CID 142931357
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid
CID 68687199
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 58866702
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 58866847
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-formyl-1H-pyrrole-2-carboxamide
CID 142931161

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide (CID 142931734) is N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide is CN(C)C1CCN(c2ccc(NC(O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1.
What is the InChIKey of N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide?
The InChIKey is OGWRKQOQBDSRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-26(2)23(27(26,3)4)25(33)29-19-9-7-18(8-10-19)24(32)28-20-11-13-21(14-12-20)31-16-15-22(17-31)30(5)6/h7-14,22-24,28,32H,15-17H2,1-6H3,(H,29,33).
What are the key properties of N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide?
N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide is sourced from PubChem (CID 142931734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).