(3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone

C16H22ClIN2O — CID 103805724

IUPAC(3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
SMILESCC(C)NCC1CCCN(C(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C16H22ClIN2O/c1-11(2)19-9-12-4-3-7-20(10-12)16(21)13-5-6-15(18)14(17)8-13/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3
InChIKeyCJARJNUNAHAKQE-UHFFFAOYSA-N
MW420.72 g/mol
LogP3.79
Rot. Bonds4

About (3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone

(3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone (PubChem CID 103805724) has the molecular formula C16H22ClIN2O and a molecular weight of 420.72 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
PubChem CID103805724
Molecular FormulaC16H22ClIN2O
Molecular Weight420.72 g/mol
Exact Mass420.05
IUPAC Name(3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
SMILESCC(C)NCC1CCCN(C(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C16H22ClIN2O/c1-11(2)19-9-12-4-3-7-20(10-12)16(21)13-5-6-15(18)14(17)8-13/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3
InChIKeyCJARJNUNAHAKQE-UHFFFAOYSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.72
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid
CID 103219048
(2-chlorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63241686
(5-bromo-2-chlorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63241236
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-chloro-4-iodophenyl)methanone
CID 103736039
(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 103805114
(5-hydroxy-3-pyridinyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63852069
(3-aminoazetidin-1-yl)-(3-chloro-4-iodophenyl)methanone
CID 103209522
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 106838833
(3-chloro-4-iodophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 103807433
(5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63240649
(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533788

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone (CID 103805724) is (3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone is CC(C)NCC1CCCN(C(=O)c2ccc(I)c(Cl)c2)C1.
What is the InChIKey of (3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone?
The InChIKey is CJARJNUNAHAKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClIN2O/c1-11(2)19-9-12-4-3-7-20(10-12)16(21)13-5-6-15(18)14(17)8-13/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3.
What are the key properties of (3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone?
(3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone has a molecular weight of 420.72 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 103805724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).